(5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

C36H43N5O7 — CID 166455779

IUPAC(5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCc1c(C(=O)N[C@@H](CCC(=O)C(=O)NC2CC2)C(=O)Nc2cccn(CC(=O)NC3C(C)CC4CCCC3C4)c2=O)oc2ccccc12
InChIInChI=1S/C36H43N5O7/c1-20-17-22-7-5-8-23(18-22)31(20)40-30(43)19-41-16-6-10-27(36(41)47)39-33(44)26(14-15-28(42)34(45)37-24-12-13-24)38-35(46)32-21(2)25-9-3-4-11-29(25)48-32/h3-4,6,9-11,16,20,22-24,26,31H,5,7-8,12-15,17-19H2,1-2H3,(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t20?,22?,23?,26-,31?/m0/s1
InChIKeyVUUBUAIJDDBDSS-WDNPVQBUSA-N
MW657.77 g/mol
LogP3.60
Rot. Bonds12

About (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

(5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (PubChem CID 166455779) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

Molecular Properties

Compound Name(5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
PubChem CID166455779
Molecular FormulaC36H43N5O7
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC Name(5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCc1c(C(=O)N[C@@H](CCC(=O)C(=O)NC2CC2)C(=O)Nc2cccn(CC(=O)NC3C(C)CC4CCCC3C4)c2=O)oc2ccccc12
InChIInChI=1S/C36H43N5O7/c1-20-17-22-7-5-8-23(18-22)31(20)40-30(43)19-41-16-6-10-27(36(41)47)39-33(44)26(14-15-28(42)34(45)37-24-12-13-24)38-35(46)32-21(2)25-9-3-4-11-29(25)48-32/h3-4,6,9-11,16,20,22-24,26,31H,5,7-8,12-15,17-19H2,1-2H3,(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t20?,22?,23?,26-,31?/m0/s1
InChIKeyVUUBUAIJDDBDSS-WDNPVQBUSA-N
XLogP3.60
TPSA168.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 167286224
(5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
CID 166455800
(2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455802
N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide
CID 167286241
(2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455832
N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane
CID 166455912
(5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
CID 166455651
(2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455798
N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 167286281
N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455782
N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455799
methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate
CID 166455632

Frequently Asked Questions

What is the IUPAC name of (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The IUPAC name of (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (CID 166455779) is (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.
What is the SMILES notation for (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The canonical SMILES for (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is Cc1c(C(=O)N[C@@H](CCC(=O)C(=O)NC2CC2)C(=O)Nc2cccn(CC(=O)NC3C(C)CC4CCCC3C4)c2=O)oc2ccccc12.
What is the InChIKey of (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The InChIKey is VUUBUAIJDDBDSS-WDNPVQBUSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-20-17-22-7-5-8-23(18-22)31(20)40-30(43)19-41-16-6-10-27(36(41)47)39-33(44)26(14-15-28(42)34(45)37-24-12-13-24)38-35(46)32-21(2)25-9-3-4-11-29(25)48-32/h3-4,6,9-11,16,20,22-24,26,31H,5,7-8,12-15,17-19H2,1-2H3,(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t20?,22?,23?,26-,31?/m0/s1.
What are the key properties of (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
(5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide has a molecular weight of 657.77 g/mol, XLogP of 3.60, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-cyclopropyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is sourced from PubChem (CID 166455779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).