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

C49H56N6O10S — CID 20715989

IUPACbenzyl 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
SMILESO=C(/N=C(\NC(=O)OCc1ccccc1)N1CCCC(CC2C(=O)N(C(=O)N3CCN(S(=O)(=O)CCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C49H56N6O10S/c56-44-42(32-41-25-15-26-53(33-41)46(50-47(58)64-35-39-21-9-3-10-22-39)51-48(59)65-36-40-23-11-4-12-24-40)43(45(57)63-34-38-19-7-2-8-20-38)55(44)49(60)52-27-29-54(30-28-52)66(61,62)31-14-13-18-37-16-5-1-6-17-37/h1-12,16-17,19-24,41-43H,13-15,18,25-36H2,(H,50,51,58,59)
InChIKeyRZQSBBUVDVNHKD-UHFFFAOYSA-N
MW921.09 g/mol
LogP6.37
Rot. Bonds15

About 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

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 (PubChem CID 20715989) has the molecular formula C49H56N6O10S and a molecular weight of 921.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
PubChem CID20715989
Molecular FormulaC49H56N6O10S
Molecular Weight921.09 g/mol
Exact Mass920.38
IUPAC Namebenzyl 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
SMILESO=C(/N=C(\NC(=O)OCc1ccccc1)N1CCCC(CC2C(=O)N(C(=O)N3CCN(S(=O)(=O)CCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C49H56N6O10S/c56-44-42(32-41-25-15-26-53(33-41)46(50-47(58)64-35-39-21-9-3-10-22-39)51-48(59)65-36-40-23-11-4-12-24-40)43(45(57)63-34-38-19-7-2-8-20-38)55(44)49(60)52-27-29-54(30-28-52)66(61,62)31-14-13-18-37-16-5-1-6-17-37/h1-12,16-17,19-24,41-43H,13-15,18,25-36H2,(H,50,51,58,59)
InChIKeyRZQSBBUVDVNHKD-UHFFFAOYSA-N
XLogP6.37
TPSA184.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.09
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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
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 (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-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715998
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
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
benzyl (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 20715730
3-methylbutan-2-yl 4-[(3R)-3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869768
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
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 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(/N=C(\NC(=O)OCc1ccccc1)N1CCCC(CC2C(=O)N(C(=O)N3CCN(S(=O)(=O)CCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RZQSBBUVDVNHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N6O10S/c56-44-42(32-41-25-15-26-53(33-41)46(50-47(58)64-35-39-21-9-3-10-22-39)51-48(59)65-36-40-23-11-4-12-24-40)43(45(57)63-34-38-19-7-2-8-20-38)55(44)49(60)52-27-29-54(30-28-52)66(61,62)31-14-13-18-37-16-5-1-6-17-37/h1-12,16-17,19-24,41-43H,13-15,18,25-36H2,(H,50,51,58,59).
What are the key properties of 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?
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 has a molecular weight of 921.09 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20715989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).