(2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide

C66H82N8O8 — CID 58384329

IUPAC(2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)c1ccc(C(=O)CCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H82N8O8/c1-45(67-3)61(77)69-53(65(81)73-43-23-35-55(73)63(79)71-59(49-25-11-5-12-26-49)50-27-13-6-14-28-50)33-19-9-21-37-57(75)47-39-41-48(42-40-47)58(76)38-22-10-20-34-54(70-62(78)46(2)68-4)66(82)74-44-24-36-56(74)64(80)72-60(51-29-15-7-16-30-51)52-31-17-8-18-32-52/h5-8,11-18,25-32,39-42,45-46,53-56,59-60,67-68H,9-10,19-24,33-38,43-44H2,1-4H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t45-,46-,53-,54-,55-,56-/m0/s1
InChIKeyMZYNWPBLBZVTJU-ALWVMARZSA-N
MW1115.43 g/mol
LogP7.93
Rot. Bonds30

About (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide (PubChem CID 58384329) has the molecular formula C66H82N8O8 and a molecular weight of 1115.43 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide
PubChem CID58384329
Molecular FormulaC66H82N8O8
Molecular Weight1115.43 g/mol
Exact Mass1114.63
IUPAC Name(2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)c1ccc(C(=O)CCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H82N8O8/c1-45(67-3)61(77)69-53(65(81)73-43-23-35-55(73)63(79)71-59(49-25-11-5-12-26-49)50-27-13-6-14-28-50)33-19-9-21-37-57(75)47-39-41-48(42-40-47)58(76)38-22-10-20-34-54(70-62(78)46(2)68-4)66(82)74-44-24-36-56(74)64(80)72-60(51-29-15-7-16-30-51)52-31-17-8-18-32-52/h5-8,11-18,25-32,39-42,45-46,53-56,59-60,67-68H,9-10,19-24,33-38,43-44H2,1-4H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t45-,46-,53-,54-,55-,56-/m0/s1
InChIKeyMZYNWPBLBZVTJU-ALWVMARZSA-N
XLogP7.93
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.43
LogP ≤ 57.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide (CID 58384329) is (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)c1ccc(C(=O)CCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MZYNWPBLBZVTJU-ALWVMARZSA-N. The full InChI is InChI=1S/C66H82N8O8/c1-45(67-3)61(77)69-53(65(81)73-43-23-35-55(73)63(79)71-59(49-25-11-5-12-26-49)50-27-13-6-14-28-50)33-19-9-21-37-57(75)47-39-41-48(42-40-47)58(76)38-22-10-20-34-54(70-62(78)46(2)68-4)66(82)74-44-24-36-56(74)64(80)72-60(51-29-15-7-16-30-51)52-31-17-8-18-32-52/h5-8,11-18,25-32,39-42,45-46,53-56,59-60,67-68H,9-10,19-24,33-38,43-44H2,1-4H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t45-,46-,53-,54-,55-,56-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1115.43 g/mol, XLogP of 7.93, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2S)-8-[4-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).