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

C52H68N8O11 — CID 141217073

IUPACbenzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESNCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C52H68N8O11/c53-30-34-55-46(61)43(58-48(63)45(60-52(67)71-38-42-25-11-4-12-26-42)29-15-18-33-57-50(65)69-36-40-21-7-2-8-22-40)27-13-16-31-54-47(62)44(59-51(66)70-37-41-23-9-3-10-24-41)28-14-17-32-56-49(64)68-35-39-19-5-1-6-20-39/h1-12,19-26,43-45H,13-18,27-38,53H2,(H,54,62)(H,55,61)(H,56,64)(H,57,65)(H,58,63)(H,59,66)(H,60,67)
InChIKeyJMQURLDQTNONQC-UHFFFAOYSA-N
MW981.16 g/mol
LogP5.62
Rot. Bonds31

About 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

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 (PubChem CID 141217073) has the molecular formula C52H68N8O11 and a molecular weight of 981.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID141217073
Molecular FormulaC52H68N8O11
Molecular Weight981.16 g/mol
Exact Mass980.50
IUPAC Namebenzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESNCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C52H68N8O11/c53-30-34-55-46(61)43(58-48(63)45(60-52(67)71-38-42-25-11-4-12-26-42)29-15-18-33-57-50(65)69-36-40-21-7-2-8-22-40)27-13-16-31-54-47(62)44(59-51(66)70-37-41-23-9-3-10-24-41)28-14-17-32-56-49(64)68-35-39-19-5-1-6-20-39/h1-12,19-26,43-45H,13-18,27-38,53H2,(H,54,62)(H,55,61)(H,56,64)(H,57,65)(H,58,63)(H,59,66)(H,60,67)
InChIKeyJMQURLDQTNONQC-UHFFFAOYSA-N
XLogP5.62
TPSA266.64 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500981.16
LogP ≤ 55.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JMQURLDQTNONQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N8O11/c53-30-34-55-46(61)43(58-48(63)45(60-52(67)71-38-42-25-11-4-12-26-42)29-15-18-33-57-50(65)69-36-40-21-7-2-8-22-40)27-13-16-31-54-47(62)44(59-51(66)70-37-41-23-9-3-10-24-41)28-14-17-32-56-49(64)68-35-39-19-5-1-6-20-39/h1-12,19-26,43-45H,13-18,27-38,53H2,(H,54,62)(H,55,61)(H,56,64)(H,57,65)(H,58,63)(H,59,66)(H,60,67).
What are the key properties of 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?
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 has a molecular weight of 981.16 g/mol, XLogP of 5.62, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141217073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).