benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C25H29N7O6 — CID 10625863

IUPACbenzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESNC(=O)c1n[nH]nc1NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H29N7O6/c26-21(33)20-22(31-32-30-20)29-23(34)19(28-25(36)38-16-18-11-5-2-6-12-18)13-7-8-14-27-24(35)37-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H2,26,33)(H,27,35)(H,28,36)(H2,29,30,31,32,34)
InChIKeyDWEYVLBSOGTWBD-UHFFFAOYSA-N
MW523.55 g/mol
LogP2.23
Rot. Bonds13

About benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 10625863) has the molecular formula C25H29N7O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID10625863
Molecular FormulaC25H29N7O6
Molecular Weight523.55 g/mol
Exact Mass523.22
IUPAC Namebenzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESNC(=O)c1n[nH]nc1NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H29N7O6/c26-21(33)20-22(31-32-30-20)29-23(34)19(28-25(36)38-16-18-11-5-2-6-12-18)13-7-8-14-27-24(35)37-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H2,26,33)(H,27,35)(H,28,36)(H2,29,30,31,32,34)
InChIKeyDWEYVLBSOGTWBD-UHFFFAOYSA-N
XLogP2.23
TPSA190.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
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
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
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-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 10625863) is benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is NC(=O)c1n[nH]nc1NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is DWEYVLBSOGTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O6/c26-21(33)20-22(31-32-30-20)29-23(34)19(28-25(36)38-16-18-11-5-2-6-12-18)13-7-8-14-27-24(35)37-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H2,26,33)(H,27,35)(H,28,36)(H2,29,30,31,32,34).
What are the key properties of benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 523.55 g/mol, XLogP of 2.23, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 10625863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).