(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide

C71H89Cl2N11O6 — CID 143330245

IUPAC(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCc1ccc(-c2cccc(CCN(C[C@@H]3CCCN3C(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](C)NC)C(=O)[C@H](N)Cc3ccc(Cl)c(Cl)c3)c2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccncc1
InChIInChI=1S/C71H89Cl2N11O6/c1-48(76-3)66(85)79-64(30-25-50-14-7-5-8-15-50)70(89)84-39-13-21-59(84)47-82(69(88)63(75)45-55-24-29-60(72)61(73)43-55)41-35-53-18-11-19-57(42-53)56-27-22-52(23-28-56)26-31-65(80-67(86)49(2)77-4)71(90)83-38-12-20-58(83)46-81(40-34-51-16-9-6-10-17-51)68(87)62(74)44-54-32-36-78-37-33-54/h5-11,14-19,22-24,27-29,32-33,36-37,42-43,48-49,58-59,62-65,76-77H,12-13,20-21,25-26,30-31,34-35,38-41,44-47,74-75H2,1-4H3,(H,79,85)(H,80,86)/t48-,49-,58-,59-,62+,63+,64-,65-/m0/s1
InChIKeySIJXJZYCHFAATO-LTASYEJNSA-N
MW1263.47 g/mol
LogP7.37
Rot. Bonds31

About (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide

(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide (PubChem CID 143330245) has the molecular formula C71H89Cl2N11O6 and a molecular weight of 1263.47 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide
PubChem CID143330245
Molecular FormulaC71H89Cl2N11O6
Molecular Weight1263.47 g/mol
Exact Mass1261.64
IUPAC Name(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCc1ccc(-c2cccc(CCN(C[C@@H]3CCCN3C(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](C)NC)C(=O)[C@H](N)Cc3ccc(Cl)c(Cl)c3)c2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccncc1
InChIInChI=1S/C71H89Cl2N11O6/c1-48(76-3)66(85)79-64(30-25-50-14-7-5-8-15-50)70(89)84-39-13-21-59(84)47-82(69(88)63(75)45-55-24-29-60(72)61(73)43-55)41-35-53-18-11-19-57(42-53)56-27-22-52(23-28-56)26-31-65(80-67(86)49(2)77-4)71(90)83-38-12-20-58(83)46-81(40-34-51-16-9-6-10-17-51)68(87)62(74)44-54-32-36-78-37-33-54/h5-11,14-19,22-24,27-29,32-33,36-37,42-43,48-49,58-59,62-65,76-77H,12-13,20-21,25-26,30-31,34-35,38-41,44-47,74-75H2,1-4H3,(H,79,85)(H,80,86)/t48-,49-,58-,59-,62+,63+,64-,65-/m0/s1
InChIKeySIJXJZYCHFAATO-LTASYEJNSA-N
XLogP7.37
TPSA228.43 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001263.47
LogP ≤ 57.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide with MolForge

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Related Compounds

(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
(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
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
CID 58756362
(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
(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,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide
CID 57381207
(2S)-2-(methylamino)-N-[1-[4-[4-[1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]ethyl]phenyl]phenyl]-2-oxo-2-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]ethyl]propanamide
CID 88533585
(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
(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
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide (CID 143330245) is (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide is CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(-c2cccc(CCN(C[C@@H]3CCCN3C(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](C)NC)C(=O)[C@H](N)Cc3ccc(Cl)c(Cl)c3)c2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccncc1.
What is the InChIKey of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
The InChIKey is SIJXJZYCHFAATO-LTASYEJNSA-N. The full InChI is InChI=1S/C71H89Cl2N11O6/c1-48(76-3)66(85)79-64(30-25-50-14-7-5-8-15-50)70(89)84-39-13-21-59(84)47-82(69(88)63(75)45-55-24-29-60(72)61(73)43-55)41-35-53-18-11-19-57(42-53)56-27-22-52(23-28-56)26-31-65(80-67(86)49(2)77-4)71(90)83-38-12-20-58(83)46-81(40-34-51-16-9-6-10-17-51)68(87)62(74)44-54-32-36-78-37-33-54/h5-11,14-19,22-24,27-29,32-33,36-37,42-43,48-49,58-59,62-65,76-77H,12-13,20-21,25-26,30-31,34-35,38-41,44-47,74-75H2,1-4H3,(H,79,85)(H,80,86)/t48-,49-,58-,59-,62+,63+,64-,65-/m0/s1.
What are the key properties of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide has a molecular weight of 1263.47 g/mol, XLogP of 7.37, 31 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 143330245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).