(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate

C134H210N24O18 — CID 159518870

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)CN)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)CN)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)[C@H](N)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C34H48N4O4.C33H47N5O5.C26H43N5O3.C24H39N5O3.C17H33N5O3/c1-26(35-2)32(39)36-31(23-28-15-8-4-9-16-28)33(40)38-21-12-19-30(38)24-37(22-20-27-13-6-3-7-14-27)34(41)42-25-29-17-10-5-11-18-29;1-24(34-5)30(40)36-29(33(2,3)4)31(41)38-19-12-17-27(38)22-37(20-18-25-13-8-6-9-14-25)28(39)21-35-32(42)43-23-26-15-10-7-11-16-26;1-19(28-5)24(33)29-23(26(2,3)4)25(34)31-16-10-14-21(31)18-30(22(32)17-27)15-9-13-20-11-7-6-8-12-20;1-16(26-5)21(30)28-20(24(2,3)4)23(32)29-13-9-12-18(29)15-27-22(31)19(25)14-17-10-7-6-8-11-17;1-11(19-5)15(24)21-14(17(2,3)4)16(25)22-8-6-7-12(22)10-20-13(23)9-18/h3,5-7,10-11,13-14,17-18,26,28,30-31,35H,4,8-9,12,15-16,19-25H2,1-2H3,(H,36,39);6-11,13-16,24,27,29,34H,12,17-23H2,1-5H3,(H,35,42)(H,36,40);6-8,11-12,19,21,23,28H,9-10,13-18,27H2,1-5H3,(H,29,33);6-8,10-11,16,18-20,26H,9,12-15,25H2,1-5H3,(H,27,31)(H,28,30);11-12,14,19H,6-10,18H2,1-5H3,(H,20,23)(H,21,24)/t26-,30-,31-;24-,27-,29+;19-,21-,23+;16-,18-,19+,20+;11-,12-,14+/m00000/s1
InChIKeyMBNZAJGYQUTIHJ-IPVTVEAZSA-N
MW2445.30 g/mol
LogP9.57
Rot. Bonds53

About (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate

(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate (PubChem CID 159518870) has the molecular formula C134H210N24O18 and a molecular weight of 2445.30 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate
PubChem CID159518870
Molecular FormulaC134H210N24O18
Molecular Weight2445.30 g/mol
Exact Mass2443.63
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)CN)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)CN)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)[C@H](N)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C34H48N4O4.C33H47N5O5.C26H43N5O3.C24H39N5O3.C17H33N5O3/c1-26(35-2)32(39)36-31(23-28-15-8-4-9-16-28)33(40)38-21-12-19-30(38)24-37(22-20-27-13-6-3-7-14-27)34(41)42-25-29-17-10-5-11-18-29;1-24(34-5)30(40)36-29(33(2,3)4)31(41)38-19-12-17-27(38)22-37(20-18-25-13-8-6-9-14-25)28(39)21-35-32(42)43-23-26-15-10-7-11-16-26;1-19(28-5)24(33)29-23(26(2,3)4)25(34)31-16-10-14-21(31)18-30(22(32)17-27)15-9-13-20-11-7-6-8-12-20;1-16(26-5)21(30)28-20(24(2,3)4)23(32)29-13-9-12-18(29)15-27-22(31)19(25)14-17-10-7-6-8-11-17;1-11(19-5)15(24)21-14(17(2,3)4)16(25)22-8-6-7-12(22)10-20-13(23)9-18/h3,5-7,10-11,13-14,17-18,26,28,30-31,35H,4,8-9,12,15-16,19-25H2,1-2H3,(H,36,39);6-11,13-16,24,27,29,34H,12,17-23H2,1-5H3,(H,35,42)(H,36,40);6-8,11-12,19,21,23,28H,9-10,13-18,27H2,1-5H3,(H,29,33);6-8,10-11,16,18-20,26H,9,12-15,25H2,1-5H3,(H,27,31)(H,28,30);11-12,14,19H,6-10,18H2,1-5H3,(H,20,23)(H,21,24)/t26-,30-,31-;24-,27-,29+;19-,21-,23+;16-,18-,19+,20+;11-,12-,14+/m00000/s1
InChIKeyMBNZAJGYQUTIHJ-IPVTVEAZSA-N
XLogP9.57
TPSA551.95 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds53
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002445.30
LogP ≤ 59.57
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Analyze (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
CID 58756377
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide
CID 58756378
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 58756396
(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25074060
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 159653073
benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate
CID 15948449
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide
CID 59423296
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 53373863
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
(2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide
CID 143330219

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate (CID 159518870) is (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate is CN[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)CN)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)CN)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)[C@H](N)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate?
The InChIKey is MBNZAJGYQUTIHJ-IPVTVEAZSA-N. The full InChI is InChI=1S/C34H48N4O4.C33H47N5O5.C26H43N5O3.C24H39N5O3.C17H33N5O3/c1-26(35-2)32(39)36-31(23-28-15-8-4-9-16-28)33(40)38-21-12-19-30(38)24-37(22-20-27-13-6-3-7-14-27)34(41)42-25-29-17-10-5-11-18-29;1-24(34-5)30(40)36-29(33(2,3)4)31(41)38-19-12-17-27(38)22-37(20-18-25-13-8-6-9-14-25)28(39)21-35-32(42)43-23-26-15-10-7-11-16-26;1-19(28-5)24(33)29-23(26(2,3)4)25(34)31-16-10-14-21(31)18-30(22(32)17-27)15-9-13-20-11-7-6-8-12-20;1-16(26-5)21(30)28-20(24(2,3)4)23(32)29-13-9-12-18(29)15-27-22(31)19(25)14-17-10-7-6-8-11-17;1-11(19-5)15(24)21-14(17(2,3)4)16(25)22-8-6-7-12(22)10-20-13(23)9-18/h3,5-7,10-11,13-14,17-18,26,28,30-31,35H,4,8-9,12,15-16,19-25H2,1-2H3,(H,36,39);6-11,13-16,24,27,29,34H,12,17-23H2,1-5H3,(H,35,42)(H,36,40);6-8,11-12,19,21,23,28H,9-10,13-18,27H2,1-5H3,(H,29,33);6-8,10-11,16,18-20,26H,9,12-15,25H2,1-5H3,(H,27,31)(H,28,30);11-12,14,19H,6-10,18H2,1-5H3,(H,20,23)(H,21,24)/t26-,30-,31-;24-,27-,29+;19-,21-,23+;16-,18-,19+,20+;11-,12-,14+/m00000/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate?
(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 2445.30 g/mol, XLogP of 9.57, 53 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 159518870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).