benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate

C51H58N6O9 — CID 59869833

IUPACbenzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
SMILESO=C(/N=C(/NC(=O)OCc1ccccc1)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C51H58N6O9/c58-44(27-15-5-8-19-38-17-6-1-7-18-38)54-29-31-55(32-30-54)51(63)57-45(47(60)64-35-39-20-9-2-10-21-39)43(46(57)59)33-42-26-16-28-56(34-42)48(52-49(61)65-36-40-22-11-3-12-23-40)53-50(62)66-37-41-24-13-4-14-25-41/h1-4,6-7,9-14,17-18,20-25,42-43,45H,5,8,15-16,19,26-37H2,(H,52,53,61,62)/t42?,43-,45?/m1/s1
InChIKeyKPKDMDAESXNGNC-MWKKBSBOSA-N
MW899.06 g/mol
LogP7.35
Rot. Bonds15

About benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate

benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate (PubChem CID 59869833) has the molecular formula C51H58N6O9 and a molecular weight of 899.06 g/mol. Its IUPAC name is benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
PubChem CID59869833
Molecular FormulaC51H58N6O9
Molecular Weight899.06 g/mol
Exact Mass898.43
IUPAC Namebenzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
SMILESO=C(/N=C(/NC(=O)OCc1ccccc1)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C51H58N6O9/c58-44(27-15-5-8-19-38-17-6-1-7-18-38)54-29-31-55(32-30-54)51(63)57-45(47(60)64-35-39-20-9-2-10-21-39)43(46(57)59)33-42-26-16-28-56(34-42)48(52-49(61)65-36-40-22-11-3-12-23-40)53-50(62)66-37-41-24-13-4-14-25-41/h1-4,6-7,9-14,17-18,20-25,42-43,45H,5,8,15-16,19,26-37H2,(H,52,53,61,62)/t42?,43-,45?/m1/s1
InChIKeyKPKDMDAESXNGNC-MWKKBSBOSA-N
XLogP7.35
TPSA167.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.06
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate with MolForge

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Related Compounds

benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715998
benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
CID 91243861
benzyl 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715989
benzyl (3R)-3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperazine-1-carbonyl)azetidine-2-carboxylate
CID 59869886
benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715997
tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate
CID 20716149
tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid
CID 159564313
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
CID 59869769
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 20716010
benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
CID 15431804

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?
The IUPAC name of benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate (CID 59869833) is benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate is O=C(/N=C(/NC(=O)OCc1ccccc1)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?
The InChIKey is KPKDMDAESXNGNC-MWKKBSBOSA-N. The full InChI is InChI=1S/C51H58N6O9/c58-44(27-15-5-8-19-38-17-6-1-7-18-38)54-29-31-55(32-30-54)51(63)57-45(47(60)64-35-39-20-9-2-10-21-39)43(46(57)59)33-42-26-16-28-56(34-42)48(52-49(61)65-36-40-22-11-3-12-23-40)53-50(62)66-37-41-24-13-4-14-25-41/h1-4,6-7,9-14,17-18,20-25,42-43,45H,5,8,15-16,19,26-37H2,(H,52,53,61,62)/t42?,43-,45?/m1/s1.
What are the key properties of benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?
benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate has a molecular weight of 899.06 g/mol, XLogP of 7.35, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate is sourced from PubChem (CID 59869833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).