benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate

C29H28N4O7 — CID 71121029

IUPACbenzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nc2cc(NC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)o1
InChIInChI=1S/C29H28N4O7/c1-18(30-28(36)38-16-20-9-5-3-6-10-20)25(34)32-22-13-14-23-24(15-22)33-26(40-27(23)35)19(2)31-29(37)39-17-21-11-7-4-8-12-21/h3-15,18-19H,16-17H2,1-2H3,(H,30,36)(H,31,37)(H,32,34)/t18-,19+/m1/s1
InChIKeyNINVEUMXBFJIFQ-MOPGFXCFSA-N
MW544.56 g/mol
LogP4.43
Rot. Bonds9

About benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate

benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate (PubChem CID 71121029) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate
PubChem CID71121029
Molecular FormulaC29H28N4O7
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Namebenzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nc2cc(NC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)o1
InChIInChI=1S/C29H28N4O7/c1-18(30-28(36)38-16-20-9-5-3-6-10-20)25(34)32-22-13-14-23-24(15-22)33-26(40-27(23)35)19(2)31-29(37)39-17-21-11-7-4-8-12-21/h3-15,18-19H,16-17H2,1-2H3,(H,30,36)(H,31,37)(H,32,34)/t18-,19+/m1/s1
InChIKeyNINVEUMXBFJIFQ-MOPGFXCFSA-N
XLogP4.43
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate
CID 142977418
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-[(1S)-1-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 139788293
benzyl N-[(2S,3S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopentan-2-yl]carbamate
CID 26683428
benzyl N-[(1S)-1-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 67724152
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
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-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate
CID 67724034

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate?
The IUPAC name of 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) is benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(NC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)o1.
What is the InChIKey of benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate?
The InChIKey is NINVEUMXBFJIFQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H28N4O7/c1-18(30-28(36)38-16-20-9-5-3-6-10-20)25(34)32-22-13-14-23-24(15-22)33-26(40-27(23)35)19(2)31-29(37)39-17-21-11-7-4-8-12-21/h3-15,18-19H,16-17H2,1-2H3,(H,30,36)(H,31,37)(H,32,34)/t18-,19+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate has a molecular weight of 544.56 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 71121029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).