ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate

C29H32N4O9 — CID 59960991

IUPACethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21
InChIInChI=1S/C29H32N4O9/c1-5-42-29(41)28(40)32-13-21(31-26(38)19-10-16(2)25(37)17(3)11-19)27(39)33(23-9-7-6-8-22(23)32)14-24(36)30-20(15-34)12-18(4)35/h6-11,15,20-21,37H,5,12-14H2,1-4H3,(H,30,36)(H,31,38)/t20-,21-/m0/s1
InChIKeyBKLBVXQGKVSQLC-SFTDATJTSA-N
MW580.59 g/mol
LogP0.71
Rot. Bonds9

About ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate

ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate (PubChem CID 59960991) has the molecular formula C29H32N4O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate
PubChem CID59960991
Molecular FormulaC29H32N4O9
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC Nameethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21
InChIInChI=1S/C29H32N4O9/c1-5-42-29(41)28(40)32-13-21(31-26(38)19-10-16(2)25(37)17(3)11-19)27(39)33(23-9-7-6-8-22(23)32)14-24(36)30-20(15-34)12-18(4)35/h6-11,15,20-21,37H,5,12-14H2,1-4H3,(H,30,36)(H,31,38)/t20-,21-/m0/s1
InChIKeyBKLBVXQGKVSQLC-SFTDATJTSA-N
XLogP0.71
TPSA179.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate (CID 59960991) is ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?
The InChIKey is BKLBVXQGKVSQLC-SFTDATJTSA-N. The full InChI is InChI=1S/C29H32N4O9/c1-5-42-29(41)28(40)32-13-21(31-26(38)19-10-16(2)25(37)17(3)11-19)27(39)33(23-9-7-6-8-22(23)32)14-24(36)30-20(15-34)12-18(4)35/h6-11,15,20-21,37H,5,12-14H2,1-4H3,(H,30,36)(H,31,38)/t20-,21-/m0/s1.
What are the key properties of ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?
ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate has a molecular weight of 580.59 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate is sourced from PubChem (CID 59960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).