benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate

C42H52N6O8 — CID 70028859

IUPACbenzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILESC[C@@]1(NC(=O)CCC2CCCC[C@@H]2NC(=O)CCCCCN(C(=O)OCc2ccccc2)C(N)=NC(=O)OCc2ccccc2)C(=O)N[C@H]1Oc1ccccc1
InChIInChI=1S/C42H52N6O8/c1-42(37(51)45-38(42)56-33-21-10-4-11-22-33)47-36(50)26-25-32-20-13-14-23-34(32)44-35(49)24-12-5-15-27-48(41(53)55-29-31-18-8-3-9-19-31)39(43)46-40(52)54-28-30-16-6-2-7-17-30/h2-4,6-11,16-19,21-22,32,34,38H,5,12-15,20,23-29H2,1H3,(H,44,49)(H,45,51)(H,47,50)(H2,43,46,52)/t32?,34-,38-,42+/m0/s1
InChIKeyYLIWBNIPYKMNEU-KUSDEDKLSA-N
MW768.91 g/mol
LogP5.70
Rot. Bonds17

About benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate

benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate (PubChem CID 70028859) has the molecular formula C42H52N6O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
PubChem CID70028859
Molecular FormulaC42H52N6O8
Molecular Weight768.91 g/mol
Exact Mass768.38
IUPAC Namebenzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILESC[C@@]1(NC(=O)CCC2CCCC[C@@H]2NC(=O)CCCCCN(C(=O)OCc2ccccc2)C(N)=NC(=O)OCc2ccccc2)C(=O)N[C@H]1Oc1ccccc1
InChIInChI=1S/C42H52N6O8/c1-42(37(51)45-38(42)56-33-21-10-4-11-22-33)47-36(50)26-25-32-20-13-14-23-34(32)44-35(49)24-12-5-15-27-48(41(53)55-29-31-18-8-3-9-19-31)39(43)46-40(52)54-28-30-16-6-2-7-17-30/h2-4,6-11,16-19,21-22,32,34,38H,5,12-15,20,23-29H2,1H3,(H,44,49)(H,45,51)(H,47,50)(H2,43,46,52)/t32?,34-,38-,42+/m0/s1
InChIKeyYLIWBNIPYKMNEU-KUSDEDKLSA-N
XLogP5.70
TPSA190.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate with MolForge

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Related Compounds

benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
CID 57269509
benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
CID 91299315
3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylic acid
CID 173254644
tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate
CID 57029955
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 91328307
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
N-[2-(aminomethyl)cyclohexyl]-3-phenylmethoxypropanamide
CID 119610062
naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 86738840
2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
CID 96554081

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The IUPAC name of benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate (CID 70028859) is benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate.
What is the SMILES notation for benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The canonical SMILES for benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate is C[C@@]1(NC(=O)CCC2CCCC[C@@H]2NC(=O)CCCCCN(C(=O)OCc2ccccc2)C(N)=NC(=O)OCc2ccccc2)C(=O)N[C@H]1Oc1ccccc1.
What is the InChIKey of benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The InChIKey is YLIWBNIPYKMNEU-KUSDEDKLSA-N. The full InChI is InChI=1S/C42H52N6O8/c1-42(37(51)45-38(42)56-33-21-10-4-11-22-33)47-36(50)26-25-32-20-13-14-23-34(32)44-35(49)24-12-5-15-27-48(41(53)55-29-31-18-8-3-9-19-31)39(43)46-40(52)54-28-30-16-6-2-7-17-30/h2-4,6-11,16-19,21-22,32,34,38H,5,12-15,20,23-29H2,1H3,(H,44,49)(H,45,51)(H,47,50)(H2,43,46,52)/t32?,34-,38-,42+/m0/s1.
What are the key properties of benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate has a molecular weight of 768.91 g/mol, XLogP of 5.70, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate is sourced from PubChem (CID 70028859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).