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

C40H45N5O8 — CID 91243861

IUPACbenzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
SMILESO=C(N=C(NC(=O)OCc1ccccc1)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCCCC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C40H45N5O8/c46-35-33(34(36(47)51-26-29-14-5-1-6-15-29)45(35)40(50)43-21-11-4-12-22-43)24-32-20-13-23-44(25-32)37(41-38(48)52-27-30-16-7-2-8-17-30)42-39(49)53-28-31-18-9-3-10-19-31/h1-3,5-10,14-19,32-34H,4,11-13,20-28H2,(H,41,42,48,49)/t32?,33-,34?/m1/s1
InChIKeyDDNQVKWGGGNGHJ-QVGGVDQBSA-N
MW723.83 g/mol
LogP5.88
Rot. Bonds9

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

benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate (PubChem CID 91243861) has the molecular formula C40H45N5O8 and a molecular weight of 723.83 g/mol. Its IUPAC name is benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
PubChem CID91243861
Molecular FormulaC40H45N5O8
Molecular Weight723.83 g/mol
Exact Mass723.33
IUPAC Namebenzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
SMILESO=C(N=C(NC(=O)OCc1ccccc1)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCCCC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C40H45N5O8/c46-35-33(34(36(47)51-26-29-14-5-1-6-15-29)45(35)40(50)43-21-11-4-12-22-43)24-32-20-13-23-44(25-32)37(41-38(48)52-27-30-16-7-2-8-17-30)42-39(49)53-28-31-18-9-3-10-19-31/h1-3,5-10,14-19,32-34H,4,11-13,20-28H2,(H,41,42,48,49)/t32?,33-,34?/m1/s1
InChIKeyDDNQVKWGGGNGHJ-QVGGVDQBSA-N
XLogP5.88
TPSA147.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperazine-1-carbonyl)azetidine-2-carboxylate
CID 59869886
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 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 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 (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
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
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-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 20716010
benzyl (3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 59869926

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate?
The IUPAC name of benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate (CID 91243861) is benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate is O=C(N=C(NC(=O)OCc1ccccc1)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCCCC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate?
The InChIKey is DDNQVKWGGGNGHJ-QVGGVDQBSA-N. The full InChI is InChI=1S/C40H45N5O8/c46-35-33(34(36(47)51-26-29-14-5-1-6-15-29)45(35)40(50)43-21-11-4-12-22-43)24-32-20-13-23-44(25-32)37(41-38(48)52-27-30-16-7-2-8-17-30)42-39(49)53-28-31-18-9-3-10-19-31/h1-3,5-10,14-19,32-34H,4,11-13,20-28H2,(H,41,42,48,49)/t32?,33-,34?/m1/s1.
What are the key properties of benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate?
benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate has a molecular weight of 723.83 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate is sourced from PubChem (CID 91243861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).