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

C28H31FN4O8 — CID 58357004

IUPACN-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)CCO)c2cc(F)ccc21
InChIInChI=1S/C28H31FN4O8/c1-15-8-18(9-16(2)26(15)39)27(40)31-21-12-32(25(38)6-7-34)23-11-19(29)4-5-22(23)33(28(21)41)13-24(37)30-20(14-35)10-17(3)36/h4-5,8-9,11,14,20-21,34,39H,6-7,10,12-13H2,1-3H3,(H,30,37)(H,31,40)/t20-,21-/m0/s1
InChIKeyYMFALYBGWVGQRJ-SFTDATJTSA-N
MW570.57 g/mol
LogP0.67
Rot. Bonds10

About N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (PubChem CID 58357004) 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-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
PubChem CID58357004
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-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)CCO)c2cc(F)ccc21
InChIInChI=1S/C28H31FN4O8/c1-15-8-18(9-16(2)26(15)39)27(40)31-21-12-32(25(38)6-7-34)23-11-19(29)4-5-22(23)33(28(21)41)13-24(37)30-20(14-35)10-17(3)36/h4-5,8-9,11,14,20-21,34,39H,6-7,10,12-13H2,1-3H3,(H,30,37)(H,31,40)/t20-,21-/m0/s1
InChIKeyYMFALYBGWVGQRJ-SFTDATJTSA-N
XLogP0.67
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 50.67
H-Bond Donors ≤ 54
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-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (CID 58357004) is N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)CCO)c2cc(F)ccc21.
What is the InChIKey of N-[(3S)-1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-7-fluoro-5-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The InChIKey is YMFALYBGWVGQRJ-SFTDATJTSA-N. The full InChI is InChI=1S/C28H31FN4O8/c1-15-8-18(9-16(2)26(15)39)27(40)31-21-12-32(25(38)6-7-34)23-11-19(29)4-5-22(23)33(28(21)41)13-24(37)30-20(14-35)10-17(3)36/h4-5,8-9,11,14,20-21,34,39H,6-7,10,12-13H2,1-3H3,(H,30,37)(H,31,40)/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-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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 0.67, 10 rotatable bonds, 4 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-(3-hydroxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 58357004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).