(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

C54H64F6N8O6 — CID 88533585

IUPAC(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
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)c1ccc(-c2ccc(C(NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CN(CCc3ccccc3)C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H64F6N8O6/c1-35(61-3)47(69)63-45(49(71)67-29-11-17-43(67)33-65(51(73)53(55,56)57)31-27-37-13-7-5-8-14-37)41-23-19-39(20-24-41)40-21-25-42(26-22-40)46(64-48(70)36(2)62-4)50(72)68-30-12-18-44(68)34-66(52(74)54(58,59)60)32-28-38-15-9-6-10-16-38/h5-10,13-16,19-26,35-36,43-46,61-62H,11-12,17-18,27-34H2,1-4H3,(H,63,69)(H,64,70)/t35-,36-,43-,44-,45?,46?/m0/s1
InChIKeyQIEPLTKDFDUZFV-QDBLITFASA-N
MW1035.14 g/mol
LogP6.13
Rot. Bonds21

About (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

(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 (PubChem CID 88533585) has the molecular formula C54H64F6N8O6 and a molecular weight of 1035.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88533585
Molecular FormulaC54H64F6N8O6
Molecular Weight1035.14 g/mol
Exact Mass1034.49
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)c1ccc(-c2ccc(C(NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CN(CCc3ccccc3)C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H64F6N8O6/c1-35(61-3)47(69)63-45(49(71)67-29-11-17-43(67)33-65(51(73)53(55,56)57)31-27-37-13-7-5-8-14-37)41-23-19-39(20-24-41)40-21-25-42(26-22-40)46(64-48(70)36(2)62-4)50(72)68-30-12-18-44(68)34-66(52(74)54(58,59)60)32-28-38-15-9-6-10-16-38/h5-10,13-16,19-26,35-36,43-46,61-62H,11-12,17-18,27-34H2,1-4H3,(H,63,69)(H,64,70)/t35-,36-,43-,44-,45?,46?/m0/s1
InChIKeyQIEPLTKDFDUZFV-QDBLITFASA-N
XLogP6.13
TPSA163.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.14
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 88926962
(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 24876054
4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-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]benzene-1,4-dicarboxamide
CID 58969894
(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)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 146587508
(2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide
CID 143330192
(2S)-2-(methylamino)-N-[(2S)-1-oxo-5-(phenylcarbamoylamino)-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide
CID 59423197
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
(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 161162857
(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157312623
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)c1ccc(-c2ccc(C(NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CN(CCc3ccccc3)C(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is QIEPLTKDFDUZFV-QDBLITFASA-N. The full InChI is InChI=1S/C54H64F6N8O6/c1-35(61-3)47(69)63-45(49(71)67-29-11-17-43(67)33-65(51(73)53(55,56)57)31-27-37-13-7-5-8-14-37)41-23-19-39(20-24-41)40-21-25-42(26-22-40)46(64-48(70)36(2)62-4)50(72)68-30-12-18-44(68)34-66(52(74)54(58,59)60)32-28-38-15-9-6-10-16-38/h5-10,13-16,19-26,35-36,43-46,61-62H,11-12,17-18,27-34H2,1-4H3,(H,63,69)(H,64,70)/t35-,36-,43-,44-,45?,46?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1035.14 g/mol, XLogP of 6.13, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88533585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).