(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride

C63H82Cl2N10O8 — CID 157165114

IUPAC(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)c1cc(C(=O)CCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)[nH]n1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C63H80N10O8.2ClH/c1-42(64-3)58(76)66-48(62(80)72-39-23-35-52(72)60(78)68-56(44-25-11-5-12-26-44)45-27-13-6-14-28-45)33-19-9-21-37-54(74)50-41-51(71-70-50)55(75)38-22-10-20-34-49(67-59(77)43(2)65-4)63(81)73-40-24-36-53(73)61(79)69-57(46-29-15-7-16-30-46)47-31-17-8-18-32-47;;/h5-8,11-18,25-32,41-43,48-49,52-53,56-57,64-65H,9-10,19-24,33-40H2,1-4H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,71);2*1H/t42-,43-,48-,49-,52-,53-;;/m0../s1
InChIKeyOGVISVSVLKDNEB-UEIHFNFVSA-N
MW1178.32 g/mol
LogP7.50
Rot. Bonds30

About (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 157165114) has the molecular formula C63H82Cl2N10O8 and a molecular weight of 1178.32 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID157165114
Molecular FormulaC63H82Cl2N10O8
Molecular Weight1178.32 g/mol
Exact Mass1176.57
IUPAC Name(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)c1cc(C(=O)CCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)[nH]n1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C63H80N10O8.2ClH/c1-42(64-3)58(76)66-48(62(80)72-39-23-35-52(72)60(78)68-56(44-25-11-5-12-26-44)45-27-13-6-14-28-45)33-19-9-21-37-54(74)50-41-51(71-70-50)55(75)38-22-10-20-34-49(67-59(77)43(2)65-4)63(81)73-40-24-36-53(73)61(79)69-57(46-29-15-7-16-30-46)47-31-17-8-18-32-47;;/h5-8,11-18,25-32,41-43,48-49,52-53,56-57,64-65H,9-10,19-24,33-40H2,1-4H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,71);2*1H/t42-,43-,48-,49-,52-,53-;;/m0../s1
InChIKeyOGVISVSVLKDNEB-UEIHFNFVSA-N
XLogP7.50
TPSA243.90 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001178.32
LogP ≤ 57.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride with MolForge

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CID 53233147

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 157165114) is (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)c1cc(C(=O)CCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)[nH]n1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is OGVISVSVLKDNEB-UEIHFNFVSA-N. The full InChI is InChI=1S/C63H80N10O8.2ClH/c1-42(64-3)58(76)66-48(62(80)72-39-23-35-52(72)60(78)68-56(44-25-11-5-12-26-44)45-27-13-6-14-28-45)33-19-9-21-37-54(74)50-41-51(71-70-50)55(75)38-22-10-20-34-49(67-59(77)43(2)65-4)63(81)73-40-24-36-53(73)61(79)69-57(46-29-15-7-16-30-46)47-31-17-8-18-32-47;;/h5-8,11-18,25-32,41-43,48-49,52-53,56-57,64-65H,9-10,19-24,33-40H2,1-4H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,71);2*1H/t42-,43-,48-,49-,52-,53-;;/m0../s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride?
(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1178.32 g/mol, XLogP of 7.50, 30 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 157165114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).