(2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide

C40H49N7O3S — CID 18659955

IUPAC(2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)NCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)nccc2[nH]1
InChIInChI=1S/C40H49N7O3S/c1-29(2)27-37(45(4)51(49,50)34-17-15-31(16-18-34)28-36-38-35(19-20-41-36)43-30(3)44-38)40(48)42-21-22-46-23-25-47(26-24-46)39(32-11-7-5-8-12-32)33-13-9-6-10-14-33/h5-20,29,37,39H,21-28H2,1-4H3,(H,42,48)(H,43,44)/t37-/m0/s1
InChIKeyLHALXJXEIBVUMW-QNGWXLTQSA-N
MW707.95 g/mol
LogP5.42
Rot. Bonds14

About (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide

(2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide (PubChem CID 18659955) has the molecular formula C40H49N7O3S and a molecular weight of 707.95 g/mol. Its IUPAC name is (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide
PubChem CID18659955
Molecular FormulaC40H49N7O3S
Molecular Weight707.95 g/mol
Exact Mass707.36
IUPAC Name(2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)NCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)nccc2[nH]1
InChIInChI=1S/C40H49N7O3S/c1-29(2)27-37(45(4)51(49,50)34-17-15-31(16-18-34)28-36-38-35(19-20-41-36)43-30(3)44-38)40(48)42-21-22-46-23-25-47(26-24-46)39(32-11-7-5-8-12-32)33-13-9-6-10-14-33/h5-20,29,37,39H,21-28H2,1-4H3,(H,42,48)(H,43,44)/t37-/m0/s1
InChIKeyLHALXJXEIBVUMW-QNGWXLTQSA-N
XLogP5.42
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide (CID 18659955) is (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide is Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)NCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)nccc2[nH]1.
What is the InChIKey of (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide?
The InChIKey is LHALXJXEIBVUMW-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H49N7O3S/c1-29(2)27-37(45(4)51(49,50)34-17-15-31(16-18-34)28-36-38-35(19-20-41-36)43-30(3)44-38)40(48)42-21-22-46-23-25-47(26-24-46)39(32-11-7-5-8-12-32)33-13-9-6-10-14-33/h5-20,29,37,39H,21-28H2,1-4H3,(H,42,48)(H,43,44)/t37-/m0/s1.
What are the key properties of (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide?
(2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide has a molecular weight of 707.95 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 18659955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).