N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C34H38ClN5O3S — CID 143861469

IUPACN-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2N(C(=O)CNSc3ccc(C4=CCCC=C4)cc3Cl)CC21C
InChIInChI=1S/C34H38ClN5O3S/c1-21(2)15-28(38-32(42)27-17-24-11-7-8-12-26(24)37-27)33(43)40-19-30-34(40,3)20-39(30)31(41)18-36-44-29-14-13-23(16-25(29)35)22-9-5-4-6-10-22/h5,7-14,16-17,21,28,30,36-37H,4,6,15,18-20H2,1-3H3,(H,38,42)
InChIKeyPXJZHANDDYZNRU-UHFFFAOYSA-N
MW632.23 g/mol
LogP5.81
Rot. Bonds10

About N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 143861469) has the molecular formula C34H38ClN5O3S and a molecular weight of 632.23 g/mol. Its IUPAC name is N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
PubChem CID143861469
Molecular FormulaC34H38ClN5O3S
Molecular Weight632.23 g/mol
Exact Mass631.24
IUPAC NameN-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2N(C(=O)CNSc3ccc(C4=CCCC=C4)cc3Cl)CC21C
InChIInChI=1S/C34H38ClN5O3S/c1-21(2)15-28(38-32(42)27-17-24-11-7-8-12-26(24)37-27)33(43)40-19-30-34(40,3)20-39(30)31(41)18-36-44-29-14-13-23(16-25(29)35)22-9-5-4-6-10-22/h5,7-14,16-17,21,28,30,36-37H,4,6,15,18-20H2,1-3H3,(H,38,42)
InChIKeyPXJZHANDDYZNRU-UHFFFAOYSA-N
XLogP5.81
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 143861469) is N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2N(C(=O)CNSc3ccc(C4=CCCC=C4)cc3Cl)CC21C.
What is the InChIKey of N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is PXJZHANDDYZNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O3S/c1-21(2)15-28(38-32(42)27-17-24-11-7-8-12-26(24)37-27)33(43)40-19-30-34(40,3)20-39(30)31(41)18-36-44-29-14-13-23(16-25(29)35)22-9-5-4-6-10-22/h5,7-14,16-17,21,28,30,36-37H,4,6,15,18-20H2,1-3H3,(H,38,42).
What are the key properties of N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 632.23 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-[(2-chloro-4-cyclohexa-1,5-dien-1-ylphenyl)sulfanylamino]acetyl]-1-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 143861469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).