4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid

C26H29N5O8 — CID 67759984

IUPAC4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid
SMILESCc1c(N)c(NC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)cc2nc(CCCC(=O)O)oc(=O)c12
InChIInChI=1S/C26H29N5O8/c1-14-22-17(29-20(39-25(22)36)8-5-9-21(33)34)12-18(23(14)28)30-24(35)16(10-11-19(27)32)31-26(37)38-13-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13,28H2,1H3,(H2,27,32)(H,30,35)(H,31,37)(H,33,34)/t16-/m0/s1
InChIKeyKPDGXVIFDPGCER-INIZCTEOSA-N
MW539.55 g/mol
LogP1.98
Rot. Bonds12

About 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid

4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid (PubChem CID 67759984) has the molecular formula C26H29N5O8 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid
PubChem CID67759984
Molecular FormulaC26H29N5O8
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid
SMILESCc1c(N)c(NC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)cc2nc(CCCC(=O)O)oc(=O)c12
InChIInChI=1S/C26H29N5O8/c1-14-22-17(29-20(39-25(22)36)8-5-9-21(33)34)12-18(23(14)28)30-24(35)16(10-11-19(27)32)31-26(37)38-13-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13,28H2,1H3,(H2,27,32)(H,30,35)(H,31,37)(H,33,34)/t16-/m0/s1
InChIKeyKPDGXVIFDPGCER-INIZCTEOSA-N
XLogP1.98
TPSA216.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid with MolForge

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Related Compounds

2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid
CID 54313047
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid
CID 54144420
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid?
The IUPAC name of 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid (CID 67759984) is 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid?
The canonical SMILES for 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid is Cc1c(N)c(NC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)cc2nc(CCCC(=O)O)oc(=O)c12.
What is the InChIKey of 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid?
The InChIKey is KPDGXVIFDPGCER-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29N5O8/c1-14-22-17(29-20(39-25(22)36)8-5-9-21(33)34)12-18(23(14)28)30-24(35)16(10-11-19(27)32)31-26(37)38-13-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13,28H2,1H3,(H2,27,32)(H,30,35)(H,31,37)(H,33,34)/t16-/m0/s1.
What are the key properties of 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid?
4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid has a molecular weight of 539.55 g/mol, XLogP of 1.98, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid is sourced from PubChem (CID 67759984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).