benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C30H33N3O6 — CID 70792386

IUPACbenzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCC(=O)c1ccc(NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H33N3O6/c1-22(34)25-15-17-26(18-16-25)32-28(35)27(33-30(37)39-21-24-12-6-3-7-13-24)14-8-9-19-31-29(36)38-20-23-10-4-2-5-11-23/h2-7,10-13,15-18,27H,8-9,14,19-21H2,1H3,(H,31,36)(H,32,35)(H,33,37)/t27-/m0/s1
InChIKeyRGKKGLSAQDCVGG-MHZLTWQESA-N
MW531.61 g/mol
LogP5.22
Rot. Bonds13

About benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 70792386) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID70792386
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Namebenzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCC(=O)c1ccc(NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H33N3O6/c1-22(34)25-15-17-26(18-16-25)32-28(35)27(33-30(37)39-21-24-12-6-3-7-13-24)14-8-9-19-31-29(36)38-20-23-10-4-2-5-11-23/h2-7,10-13,15-18,27H,8-9,14,19-21H2,1H3,(H,31,36)(H,32,35)(H,33,37)/t27-/m0/s1
InChIKeyRGKKGLSAQDCVGG-MHZLTWQESA-N
XLogP5.22
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025
benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 101243996
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid
CID 144755210
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10625863
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate
CID 86279149

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 70792386) is benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is CC(=O)c1ccc(NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is RGKKGLSAQDCVGG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33N3O6/c1-22(34)25-15-17-26(18-16-25)32-28(35)27(33-30(37)39-21-24-12-6-3-7-13-24)14-8-9-19-31-29(36)38-20-23-10-4-2-5-11-23/h2-7,10-13,15-18,27H,8-9,14,19-21H2,1H3,(H,31,36)(H,32,35)(H,33,37)/t27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 531.61 g/mol, XLogP of 5.22, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 70792386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).