benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate

C28H27N5O7 — CID 142977418

IUPACbenzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(=O)oc(C(N)NC(=O)OCc3ccccc3)nc2c1
InChIInChI=1S/C28H27N5O7/c1-17(30-27(36)38-15-18-8-4-2-5-9-18)24(34)31-20-12-13-21-22(14-20)32-25(40-26(21)35)23(29)33-28(37)39-16-19-10-6-3-7-11-19/h2-14,17,23H,15-16,29H2,1H3,(H,30,36)(H,31,34)(H,33,37)
InChIKeyAGDZSJQVKSCWPJ-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.33
Rot. Bonds9

About benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate

benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate (PubChem CID 142977418) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate
PubChem CID142977418
Molecular FormulaC28H27N5O7
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Namebenzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(=O)oc(C(N)NC(=O)OCc3ccccc3)nc2c1
InChIInChI=1S/C28H27N5O7/c1-17(30-27(36)38-15-18-8-4-2-5-9-18)24(34)31-20-12-13-21-22(14-20)32-25(40-26(21)35)23(29)33-28(37)39-16-19-10-6-3-7-11-19/h2-14,17,23H,15-16,29H2,1H3,(H,30,36)(H,31,34)(H,33,37)
InChIKeyAGDZSJQVKSCWPJ-UHFFFAOYSA-N
XLogP3.33
TPSA174.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate
CID 71121029
benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 26665599
benzyl N-[1-(4-oxo-3,1-benzoxazin-2-yl)-2-phenylethyl]carbamate
CID 100978788
benzyl N-[(2S,3S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopentan-2-yl]carbamate
CID 26683428
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5487699
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(1S)-2-methyl-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propyl]carbamate
CID 504615
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate (CID 142977418) is benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(=O)oc(C(N)NC(=O)OCc3ccccc3)nc2c1.
What is the InChIKey of benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate?
The InChIKey is AGDZSJQVKSCWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O7/c1-17(30-27(36)38-15-18-8-4-2-5-9-18)24(34)31-20-12-13-21-22(14-20)32-25(40-26(21)35)23(29)33-28(37)39-16-19-10-6-3-7-11-19/h2-14,17,23H,15-16,29H2,1H3,(H,30,36)(H,31,34)(H,33,37).
What are the key properties of benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate?
benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate has a molecular weight of 545.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate is sourced from PubChem (CID 142977418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).