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

C42H52N6O13S2 — CID 163602703

IUPAC2-[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
SMILESO=C(O)CS(=O)(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CO)CC1CCCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C42H52N6O13S2/c49-24-34(43-38(52)36-19-11-21-48(36)39(53)35(28-62(56,57)29-37(50)51)46-63(58,59)27-32-16-8-3-9-17-32)22-33-18-10-20-47(23-33)40(44-41(54)60-25-30-12-4-1-5-13-30)45-42(55)61-26-31-14-6-2-7-15-31/h1-9,12-17,33-36,46,49H,10-11,18-29H2,(H,43,52)(H,50,51)(H,44,45,54,55)
InChIKeyGZAKWNMCBYKDLS-UHFFFAOYSA-N
MW913.04 g/mol
LogP2.16
Rot. Bonds18

About 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

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 (PubChem CID 163602703) has the molecular formula C42H52N6O13S2 and a molecular weight of 913.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163602703
Molecular FormulaC42H52N6O13S2
Molecular Weight913.04 g/mol
Exact Mass912.30
IUPAC Name2-[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
SMILESO=C(O)CS(=O)(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CO)CC1CCCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C42H52N6O13S2/c49-24-34(43-38(52)36-19-11-21-48(36)39(53)35(28-62(56,57)29-37(50)51)46-63(58,59)27-32-16-8-3-9-17-32)22-33-18-10-20-47(23-33)40(44-41(54)60-25-30-12-4-1-5-13-30)45-42(55)61-26-31-14-6-2-7-15-31/h1-9,12-17,33-36,46,49H,10-11,18-29H2,(H,43,52)(H,50,51)(H,44,45,54,55)
InChIKeyGZAKWNMCBYKDLS-UHFFFAOYSA-N
XLogP2.16
TPSA267.48 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.04
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
benzyl N-[(2R)-1-[(2R)-2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10746229
benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
CID 91243861
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide
CID 11192575
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
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CS(=O)(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CO)CC1CCCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is GZAKWNMCBYKDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O13S2/c49-24-34(43-38(52)36-19-11-21-48(36)39(53)35(28-62(56,57)29-37(50)51)46-63(58,59)27-32-16-8-3-9-17-32)22-33-18-10-20-47(23-33)40(44-41(54)60-25-30-12-4-1-5-13-30)45-42(55)61-26-31-14-6-2-7-15-31/h1-9,12-17,33-36,46,49H,10-11,18-29H2,(H,43,52)(H,50,51)(H,44,45,54,55).
What are the key properties of 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?
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 has a molecular weight of 913.04 g/mol, XLogP of 2.16, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163602703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).