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

C32H35N3O8 — CID 110206395

IUPAC(2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C32H35N3O8/c1-18(36)34-23-12-10-20-15-27(41-2)30(42-3)31(43-4)29(20)21-11-13-24(26(37)16-22(21)23)33-17-28(38)35-25(32(39)40)14-19-8-6-5-7-9-19/h5-9,11,13,15-16,23,25H,10,12,14,17H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)/t23-,25-/m0/s1
InChIKeyXBLUKUSXVRIKSP-ZCYQVOJMSA-N
MW589.65 g/mol
LogP3.09
Rot. Bonds11

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

(2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 110206395) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID110206395
Molecular FormulaC32H35N3O8
Molecular Weight589.65 g/mol
Exact Mass589.24
IUPAC Name(2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C32H35N3O8/c1-18(36)34-23-12-10-20-15-27(41-2)30(42-3)31(43-4)29(20)21-11-13-24(26(37)16-22(21)23)33-17-28(38)35-25(32(39)40)14-19-8-6-5-7-9-19/h5-9,11,13,15-16,23,25H,10,12,14,17H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)/t23-,25-/m0/s1
InChIKeyXBLUKUSXVRIKSP-ZCYQVOJMSA-N
XLogP3.09
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 124862325
methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate
CID 110208047
methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate
CID 162996766
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 163003801
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide
CID 110210487
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 124864100
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide
CID 75492106
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 75492601
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 110206395) is (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is XBLUKUSXVRIKSP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-18(36)34-23-12-10-20-15-27(41-2)30(42-3)31(43-4)29(20)21-11-13-24(26(37)16-22(21)23)33-17-28(38)35-25(32(39)40)14-19-8-6-5-7-9-19/h5-9,11,13,15-16,23,25H,10,12,14,17H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)/t23-,25-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 589.65 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 110206395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).