benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate

C40H50N6O9S — CID 15431804

IUPACbenzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
SMILESO=C(CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)N[C@H](CO)CC1CCCN(/C(=N/C(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C40H50N6O9S/c47-26-34(41-36(48)25-45-21-11-10-20-35(37(45)49)44-56(52,53)29-32-17-8-3-9-18-32)23-33-19-12-22-46(24-33)38(42-39(50)54-27-30-13-4-1-5-14-30)43-40(51)55-28-31-15-6-2-7-16-31/h1-9,13-18,33-35,44,47H,10-12,19-29H2,(H,41,48)(H,42,43,50,51)/t33?,34-,35-/m0/s1
InChIKeyNRBAGNSXNXPAPL-ULVNQHIKSA-N
MW790.94 g/mol
LogP3.69
Rot. Bonds14

About benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate

benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate (PubChem CID 15431804) has the molecular formula C40H50N6O9S and a molecular weight of 790.94 g/mol. Its IUPAC name is benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
PubChem CID15431804
Molecular FormulaC40H50N6O9S
Molecular Weight790.94 g/mol
Exact Mass790.34
IUPAC Namebenzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
SMILESO=C(CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)N[C@H](CO)CC1CCCN(/C(=N/C(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C40H50N6O9S/c47-26-34(41-36(48)25-45-21-11-10-20-35(37(45)49)44-56(52,53)29-32-17-8-3-9-18-32)23-33-19-12-22-46(24-33)38(42-39(50)54-27-30-13-4-1-5-14-30)43-40(51)55-28-31-15-6-2-7-16-31/h1-9,13-18,33-35,44,47H,10-12,19-29H2,(H,41,48)(H,42,43,50,51)/t33?,34-,35-/m0/s1
InChIKeyNRBAGNSXNXPAPL-ULVNQHIKSA-N
XLogP3.69
TPSA196.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.94
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate with MolForge

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Related Compounds

2-[2-(benzylsulfonylamino)-3-[2-[[1-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]-3-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]sulfonylacetic acid
CID 163602703
2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
CID 73195488
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985418
N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54336620
benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
CID 91243861
N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54386503
benzyl N-[[3-[3-hydroxy-2-[[(4S)-4-methyl-1-[2-(2-propylpentanoylamino)-3-(2H-tetrazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
CID 163525551
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-[[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-[(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-[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

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate?
The IUPAC name of 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) is benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate is O=C(CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)N[C@H](CO)CC1CCCN(/C(=N/C(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate?
The InChIKey is NRBAGNSXNXPAPL-ULVNQHIKSA-N. The full InChI is InChI=1S/C40H50N6O9S/c47-26-34(41-36(48)25-45-21-11-10-20-35(37(45)49)44-56(52,53)29-32-17-8-3-9-18-32)23-33-19-12-22-46(24-33)38(42-39(50)54-27-30-13-4-1-5-14-30)43-40(51)55-28-31-15-6-2-7-16-31/h1-9,13-18,33-35,44,47H,10-12,19-29H2,(H,41,48)(H,42,43,50,51)/t33?,34-,35-/m0/s1.
What are the key properties of benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate?
benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate has a molecular weight of 790.94 g/mol, XLogP of 3.69, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate is sourced from PubChem (CID 15431804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).