(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide

C38H47N5O6 — CID 126418387

IUPAC(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C38H47N5O6/c1-20(2)15-31(38(46)40-24-10-13-28-30(18-24)43-34(42-28)16-21(3)4)41-29-14-11-25-26(19-32(29)45)27(39-22(5)44)12-9-23-17-33(47-6)36(48-7)37(49-8)35(23)25/h10-11,13-14,17-21,27,31H,9,12,15-16H2,1-8H3,(H,39,44)(H,40,46)(H,41,45)(H,42,43)/t27-,31+/m0/s1
InChIKeyOCPBZMNGFBHXLX-JTSJOTPCSA-N
MW669.82 g/mol
LogP6.40
Rot. Bonds12

About (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide (PubChem CID 126418387) has the molecular formula C38H47N5O6 and a molecular weight of 669.82 g/mol. Its IUPAC name is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
PubChem CID126418387
Molecular FormulaC38H47N5O6
Molecular Weight669.82 g/mol
Exact Mass669.35
IUPAC Name(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C38H47N5O6/c1-20(2)15-31(38(46)40-24-10-13-28-30(18-24)43-34(42-28)16-21(3)4)41-29-14-11-25-26(19-32(29)45)27(39-22(5)44)12-9-23-17-33(47-6)36(48-7)37(49-8)35(23)25/h10-11,13-14,17-21,27,31H,9,12,15-16H2,1-8H3,(H,39,44)(H,40,46)(H,41,45)(H,42,43)/t27-,31+/m0/s1
InChIKeyOCPBZMNGFBHXLX-JTSJOTPCSA-N
XLogP6.40
TPSA143.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide with MolForge

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Related Compounds

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
CID 126418386
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide
CID 122169695
(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
CID 126417603
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide
CID 126418469
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
CID 75491391
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide
CID 126417717
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-pyridin-4-ylpentanamide
CID 163081356
(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide
CID 126418630
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide
CID 126418300
4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide
CID 124906627
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 75491284
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]propanamide
CID 127253620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide?
The IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide (CID 126418387) is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide?
The canonical SMILES for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide?
The InChIKey is OCPBZMNGFBHXLX-JTSJOTPCSA-N. The full InChI is InChI=1S/C38H47N5O6/c1-20(2)15-31(38(46)40-24-10-13-28-30(18-24)43-34(42-28)16-21(3)4)41-29-14-11-25-26(19-32(29)45)27(39-22(5)44)12-9-23-17-33(47-6)36(48-7)37(49-8)35(23)25/h10-11,13-14,17-21,27,31H,9,12,15-16H2,1-8H3,(H,39,44)(H,40,46)(H,41,45)(H,42,43)/t27-,31+/m0/s1.
What are the key properties of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide?
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide has a molecular weight of 669.82 g/mol, XLogP of 6.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide is sourced from PubChem (CID 126418387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).