(3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid

C27H29FN4O9 — CID 87136600

IUPAC(3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C27H29FN4O9/c1-14-7-17(8-15(2)25(14)38)26(39)29-20-11-30(23(35)13-41-4)22-9-18(28)5-6-21(22)32(27(20)40)31(16(3)34)19(12-33)10-24(36)37/h5-9,12,19-20,38H,10-11,13H2,1-4H3,(H,29,39)(H,36,37)/t19-,20-/m0/s1
InChIKeyKCRIIWINMAMVLV-PMACEKPBSA-N
MW572.55 g/mol
LogP1.08
Rot. Bonds9

About (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid

(3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid (PubChem CID 87136600) has the molecular formula C27H29FN4O9 and a molecular weight of 572.55 g/mol. Its IUPAC name is (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid
PubChem CID87136600
Molecular FormulaC27H29FN4O9
Molecular Weight572.55 g/mol
Exact Mass572.19
IUPAC Name(3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C27H29FN4O9/c1-14-7-17(8-15(2)25(14)38)26(39)29-20-11-30(23(35)13-41-4)22-9-18(28)5-6-21(22)32(27(20)40)31(16(3)34)19(12-33)10-24(36)37/h5-9,12,19-20,38H,10-11,13H2,1-4H3,(H,29,39)(H,36,37)/t19-,20-/m0/s1
InChIKeyKCRIIWINMAMVLV-PMACEKPBSA-N
XLogP1.08
TPSA173.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid (CID 87136600) is (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid is COCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccc(F)cc21.
What is the InChIKey of (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is KCRIIWINMAMVLV-PMACEKPBSA-N. The full InChI is InChI=1S/C27H29FN4O9/c1-14-7-17(8-15(2)25(14)38)26(39)29-20-11-30(23(35)13-41-4)22-9-18(28)5-6-21(22)32(27(20)40)31(16(3)34)19(12-33)10-24(36)37/h5-9,12,19-20,38H,10-11,13H2,1-4H3,(H,29,39)(H,36,37)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid?
(3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid has a molecular weight of 572.55 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[acetyl-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87136600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).