(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid

C25H25ClN4O8 — CID 118469797

IUPAC(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C25H25ClN4O8/c1-37-23(35)27-16-6-3-14(4-7-16)21(33)28-19(12-20(31)32)22(34)30-10-2-9-25(13-30)17-11-15(26)5-8-18(17)29-24(36)38-25/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,35)(H,28,33)(H,29,36)(H,31,32)/t19-,25?/m0/s1
InChIKeyUGMJQQKZMGSRPW-UBDBMELISA-N
MW544.95 g/mol
LogP3.17
Rot. Bonds6

About (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid

(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid (PubChem CID 118469797) has the molecular formula C25H25ClN4O8 and a molecular weight of 544.95 g/mol. Its IUPAC name is (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid
PubChem CID118469797
Molecular FormulaC25H25ClN4O8
Molecular Weight544.95 g/mol
Exact Mass544.14
IUPAC Name(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C25H25ClN4O8/c1-37-23(35)27-16-6-3-14(4-7-16)21(33)28-19(12-20(31)32)22(34)30-10-2-9-25(13-30)17-11-15(26)5-8-18(17)29-24(36)38-25/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,35)(H,28,33)(H,29,36)(H,31,32)/t19-,25?/m0/s1
InChIKeyUGMJQQKZMGSRPW-UBDBMELISA-N
XLogP3.17
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.95
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid (CID 118469797) is (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid is COC(=O)Nc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid?
The InChIKey is UGMJQQKZMGSRPW-UBDBMELISA-N. The full InChI is InChI=1S/C25H25ClN4O8/c1-37-23(35)27-16-6-3-14(4-7-16)21(33)28-19(12-20(31)32)22(34)30-10-2-9-25(13-30)17-11-15(26)5-8-18(17)29-24(36)38-25/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,35)(H,28,33)(H,29,36)(H,31,32)/t19-,25?/m0/s1.
What are the key properties of (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid?
(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid has a molecular weight of 544.95 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118469797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).