(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid

C38H36Cl2N4O8 — CID 167292391

IUPAC(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid
SMILESC[C@H](NCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCN[C@@H](C)C(=O)O)c4Cl)c3Cl)ccc21)C(=O)O
InChIInChI=1S/C38H36Cl2N4O8/c1-21(37(47)48)41-13-15-43-29-11-9-23(17-31(29)51-19-33(43)45)25-5-3-7-27(35(25)39)28-8-4-6-26(36(28)40)24-10-12-30-32(18-24)52-20-34(46)44(30)16-14-42-22(2)38(49)50/h3-12,17-18,21-22,41-42H,13-16,19-20H2,1-2H3,(H,47,48)(H,49,50)/t21-,22-/m0/s1
InChIKeyPDNCSGFUKHDOJB-VXKWHMMOSA-N
MW747.63 g/mol
LogP5.57
Rot. Bonds13

About (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid

(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid (PubChem CID 167292391) has the molecular formula C38H36Cl2N4O8 and a molecular weight of 747.63 g/mol. Its IUPAC name is (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid
PubChem CID167292391
Molecular FormulaC38H36Cl2N4O8
Molecular Weight747.63 g/mol
Exact Mass746.19
IUPAC Name(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid
SMILESC[C@H](NCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCN[C@@H](C)C(=O)O)c4Cl)c3Cl)ccc21)C(=O)O
InChIInChI=1S/C38H36Cl2N4O8/c1-21(37(47)48)41-13-15-43-29-11-9-23(17-31(29)51-19-33(43)45)25-5-3-7-27(35(25)39)28-8-4-6-26(36(28)40)24-10-12-30-32(18-24)52-20-34(46)44(30)16-14-42-22(2)38(49)50/h3-12,17-18,21-22,41-42H,13-16,19-20H2,1-2H3,(H,47,48)(H,49,50)/t21-,22-/m0/s1
InChIKeyPDNCSGFUKHDOJB-VXKWHMMOSA-N
XLogP5.57
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.63
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate
CID 167292809
(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-methylphenyl]-2-methylphenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoic acid
CID 167292474
7-[2-chloro-3-[2-chloro-3-[3-oxo-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-1,4-benzoxazin-3-one
CID 167292853
ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate
CID 167292861
4-(1-acetylpiperidin-4-yl)-7-[3-[3-[4-(1-acetylpiperidin-4-yl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-1,4-benzoxazin-3-one
CID 167292505
7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
CID 167292452
(2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethylamino]propanoic acid
CID 83195068
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194559
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 175693527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid (CID 167292391) is (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid is C[C@H](NCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCN[C@@H](C)C(=O)O)c4Cl)c3Cl)ccc21)C(=O)O.
What is the InChIKey of (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid?
The InChIKey is PDNCSGFUKHDOJB-VXKWHMMOSA-N. The full InChI is InChI=1S/C38H36Cl2N4O8/c1-21(37(47)48)41-13-15-43-29-11-9-23(17-31(29)51-19-33(43)45)25-5-3-7-27(35(25)39)28-8-4-6-26(36(28)40)24-10-12-30-32(18-24)52-20-34(46)44(30)16-14-42-22(2)38(49)50/h3-12,17-18,21-22,41-42H,13-16,19-20H2,1-2H3,(H,47,48)(H,49,50)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid?
(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid has a molecular weight of 747.63 g/mol, XLogP of 5.57, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid is sourced from PubChem (CID 167292391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).