N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide

C28H31FN4O8 — CID 59960986

IUPACN-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCOCC(=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)c2ccc(F)cc21
InChIInChI=1S/C28H31FN4O8/c1-15-7-18(8-16(2)26(15)38)27(39)31-21-11-32(25(37)14-41-4)23-10-19(29)5-6-22(23)33(28(21)40)12-24(36)30-20(13-34)9-17(3)35/h5-8,10,13,20-21,38H,9,11-12,14H2,1-4H3,(H,30,36)(H,31,39)/t20-,21-/m0/s1
InChIKeyYKMFXHRWWBNOEN-SFTDATJTSA-N
MW570.57 g/mol
LogP0.94
Rot. Bonds10

About N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide

N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (PubChem CID 59960986) has the molecular formula C28H31FN4O8 and a molecular weight of 570.57 g/mol. Its IUPAC name is N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
PubChem CID59960986
Molecular FormulaC28H31FN4O8
Molecular Weight570.57 g/mol
Exact Mass570.21
IUPAC NameN-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCOCC(=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)c2ccc(F)cc21
InChIInChI=1S/C28H31FN4O8/c1-15-7-18(8-16(2)26(15)38)27(39)31-21-11-32(25(37)14-41-4)23-10-19(29)5-6-22(23)33(28(21)40)12-24(36)30-20(13-34)9-17(3)35/h5-8,10,13,20-21,38H,9,11-12,14H2,1-4H3,(H,30,36)(H,31,39)/t20-,21-/m0/s1
InChIKeyYKMFXHRWWBNOEN-SFTDATJTSA-N
XLogP0.94
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 50.94
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 N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The IUPAC name of N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (CID 59960986) is N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is COCC(=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)c2ccc(F)cc21.
What is the InChIKey of N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The InChIKey is YKMFXHRWWBNOEN-SFTDATJTSA-N. The full InChI is InChI=1S/C28H31FN4O8/c1-15-7-18(8-16(2)26(15)38)27(39)31-21-11-32(25(37)14-41-4)23-10-19(29)5-6-22(23)33(28(21)40)12-24(36)30-20(13-34)9-17(3)35/h5-8,10,13,20-21,38H,9,11-12,14H2,1-4H3,(H,30,36)(H,31,39)/t20-,21-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide has a molecular weight of 570.57 g/mol, XLogP of 0.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 59960986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).