(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

C40H42N4O10 — CID 167292474

IUPAC(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
SMILESCc1c(-c2ccc3c(c2)OCC(=O)N3CCN[C@@H](CO)C(=O)O)cccc1-c1cccc(-c2ccc3c(c2)OCC(=O)N3CCN[C@@H](CO)C(=O)O)c1C
InChIInChI=1S/C40H42N4O10/c1-23-27(25-9-11-33-35(17-25)53-21-37(47)43(33)15-13-41-31(19-45)39(49)50)5-3-7-29(23)30-8-4-6-28(24(30)2)26-10-12-34-36(18-26)54-22-38(48)44(34)16-14-42-32(20-46)40(51)52/h3-12,17-18,31-32,41-42,45-46H,13-16,19-22H2,1-2H3,(H,49,50)(H,51,52)/t31-,32-/m0/s1
InChIKeySZROECOAEJUKEJ-ACHIHNKUSA-N
MW738.79 g/mol
LogP2.83
Rot. Bonds15

About (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

(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 (PubChem CID 167292474) has the molecular formula C40H42N4O10 and a molecular weight of 738.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167292474
Molecular FormulaC40H42N4O10
Molecular Weight738.79 g/mol
Exact Mass738.29
IUPAC Name(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
SMILESCc1c(-c2ccc3c(c2)OCC(=O)N3CCN[C@@H](CO)C(=O)O)cccc1-c1cccc(-c2ccc3c(c2)OCC(=O)N3CCN[C@@H](CO)C(=O)O)c1C
InChIInChI=1S/C40H42N4O10/c1-23-27(25-9-11-33-35(17-25)53-21-37(47)43(33)15-13-41-31(19-45)39(49)50)5-3-7-29(23)30-8-4-6-28(24(30)2)26-10-12-34-36(18-26)54-22-38(48)44(34)16-14-42-32(20-46)40(51)52/h3-12,17-18,31-32,41-42,45-46H,13-16,19-22H2,1-2H3,(H,49,50)(H,51,52)/t31-,32-/m0/s1
InChIKeySZROECOAEJUKEJ-ACHIHNKUSA-N
XLogP2.83
TPSA198.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 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-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
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
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
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylphenyl)propanamide
CID 17488541
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
4-methyl-7-(3-methylphenyl)-1,4-benzoxazin-3-one
CID 117001136
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propylpropanamide
CID 42786112

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(-c2ccc3c(c2)OCC(=O)N3CCN[C@@H](CO)C(=O)O)cccc1-c1cccc(-c2ccc3c(c2)OCC(=O)N3CCN[C@@H](CO)C(=O)O)c1C.
What is the InChIKey of (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?
The InChIKey is SZROECOAEJUKEJ-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H42N4O10/c1-23-27(25-9-11-33-35(17-25)53-21-37(47)43(33)15-13-41-31(19-45)39(49)50)5-3-7-29(23)30-8-4-6-28(24(30)2)26-10-12-34-36(18-26)54-22-38(48)44(34)16-14-42-32(20-46)40(51)52/h3-12,17-18,31-32,41-42,45-46H,13-16,19-22H2,1-2H3,(H,49,50)(H,51,52)/t31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 738.79 g/mol, XLogP of 2.83, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167292474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).