(2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide

C55H66F6N8O6 — CID 88533581

IUPAC(2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)c1ccc(-c2ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CN(CCc3ccccc3)C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C55H66F6N8O6/c1-36(62-3)48(70)64-46(50(72)68-29-11-17-44(68)34-66(52(74)54(56,57)58)31-27-38-13-7-5-8-14-38)33-40-19-21-41(22-20-40)42-23-25-43(26-24-42)47(65-49(71)37(2)63-4)51(73)69-30-12-18-45(69)35-67(53(75)55(59,60)61)32-28-39-15-9-6-10-16-39/h5-10,13-16,19-26,36-37,44-47,62-63H,11-12,17-18,27-35H2,1-4H3,(H,64,70)(H,65,71)/t36-,37-,44-,45-,46-,47?/m0/s1
InChIKeySUKZGZKLZKOEKF-PDRJHFITSA-N
MW1049.17 g/mol
LogP6.00
Rot. Bonds22

About (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide

(2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide (PubChem CID 88533581) has the molecular formula C55H66F6N8O6 and a molecular weight of 1049.17 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide
PubChem CID88533581
Molecular FormulaC55H66F6N8O6
Molecular Weight1049.17 g/mol
Exact Mass1048.50
IUPAC Name(2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)c1ccc(-c2ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CN(CCc3ccccc3)C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C55H66F6N8O6/c1-36(62-3)48(70)64-46(50(72)68-29-11-17-44(68)34-66(52(74)54(56,57)58)31-27-38-13-7-5-8-14-38)33-40-19-21-41(22-20-40)42-23-25-43(26-24-42)47(65-49(71)37(2)63-4)51(73)69-30-12-18-45(69)35-67(53(75)55(59,60)61)32-28-39-15-9-6-10-16-39/h5-10,13-16,19-26,36-37,44-47,62-63H,11-12,17-18,27-35H2,1-4H3,(H,64,70)(H,65,71)/t36-,37-,44-,45-,46-,47?/m0/s1
InChIKeySUKZGZKLZKOEKF-PDRJHFITSA-N
XLogP6.00
TPSA163.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.17
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide (CID 88533581) is (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]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[C@H](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-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?
The InChIKey is SUKZGZKLZKOEKF-PDRJHFITSA-N. The full InChI is InChI=1S/C55H66F6N8O6/c1-36(62-3)48(70)64-46(50(72)68-29-11-17-44(68)34-66(52(74)54(56,57)58)31-27-38-13-7-5-8-14-38)33-40-19-21-41(22-20-40)42-23-25-43(26-24-42)47(65-49(71)37(2)63-4)51(73)69-30-12-18-45(69)35-67(53(75)55(59,60)61)32-28-39-15-9-6-10-16-39/h5-10,13-16,19-26,36-37,44-47,62-63H,11-12,17-18,27-35H2,1-4H3,(H,64,70)(H,65,71)/t36-,37-,44-,45-,46-,47?/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?
(2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide has a molecular weight of 1049.17 g/mol, XLogP of 6.00, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(2S)-3-[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]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 88533581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).