(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid

C27H35N3O7 — CID 6352930

IUPAC(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCC[C@H](N)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C27H35N3O7/c1-15(31)30-20-10-8-16-13-23(35-2)25(36-3)26(37-4)24(16)17-9-11-21(22(32)14-18(17)20)29-12-6-5-7-19(28)27(33)34/h9,11,13-14,19-20H,5-8,10,12,28H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t19-,20-/m0/s1
InChIKeyCCCBOTUEAVHMND-PMACEKPBSA-N
MW513.59 g/mol
LogP2.86
Rot. Bonds11

About (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid

(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid (PubChem CID 6352930) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid
PubChem CID6352930
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCC[C@H](N)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C27H35N3O7/c1-15(31)30-20-10-8-16-13-23(35-2)25(36-3)26(37-4)24(16)17-9-11-21(22(32)14-18(17)20)29-12-6-5-7-19(28)27(33)34/h9,11,13-14,19-20H,5-8,10,12,28H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t19-,20-/m0/s1
InChIKeyCCCBOTUEAVHMND-PMACEKPBSA-N
XLogP2.86
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid with MolForge

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Related Compounds

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
(2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid
CID 40806671
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide
CID 110210019
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid
CID 163090470
methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate
CID 110207403
6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide
CID 75491405
(2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid
CID 110206296
2-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]-3-methylpentanoic acid
CID 163090053

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid?
The IUPAC name of (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid (CID 6352930) is (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid.
What is the SMILES notation for (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid?
The canonical SMILES for (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC[C@H](N)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid?
The InChIKey is CCCBOTUEAVHMND-PMACEKPBSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-15(31)30-20-10-8-16-13-23(35-2)25(36-3)26(37-4)24(16)17-9-11-21(22(32)14-18(17)20)29-12-6-5-7-19(28)27(33)34/h9,11,13-14,19-20H,5-8,10,12,28H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t19-,20-/m0/s1.
What are the key properties of (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid?
(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid has a molecular weight of 513.59 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid is sourced from PubChem (CID 6352930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).