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

C43H60N10O8 — CID 163525551

IUPACbenzyl 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
SMILESCCCC(CCC)C(=O)NC(Cc1nn[nH]n1)C(=O)N1C[C@@H](C)CC1C(=O)NC(CO)CC1CCCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C43H60N10O8/c1-4-13-33(14-5-2)38(55)45-35(23-37-48-50-51-49-37)40(57)53-24-29(3)21-36(53)39(56)44-34(26-54)22-32-19-12-20-52(25-32)41(46-42(58)60-27-30-15-8-6-9-16-30)47-43(59)61-28-31-17-10-7-11-18-31/h6-11,15-18,29,32-36,54H,4-5,12-14,19-28H2,1-3H3,(H,44,56)(H,45,55)(H,46,47,58,59)(H,48,49,50,51)/t29-,32?,34?,35?,36?/m0/s1
InChIKeyDOLGKANHLXIWGP-AJGVEMKDSA-N
MW845.01 g/mol
LogP3.88
Rot. Bonds18

About 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

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 (PubChem CID 163525551) has the molecular formula C43H60N10O8 and a molecular weight of 845.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID163525551
Molecular FormulaC43H60N10O8
Molecular Weight845.01 g/mol
Exact Mass844.46
IUPAC Namebenzyl 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
SMILESCCCC(CCC)C(=O)NC(Cc1nn[nH]n1)C(=O)N1C[C@@H](C)CC1C(=O)NC(CO)CC1CCCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C43H60N10O8/c1-4-13-33(14-5-2)38(55)45-35(23-37-48-50-51-49-37)40(57)53-24-29(3)21-36(53)39(56)44-34(26-54)22-32-19-12-20-52(25-32)41(46-42(58)60-27-30-15-8-6-9-16-30)47-43(59)61-28-31-17-10-7-11-18-31/h6-11,15-18,29,32-36,54H,4-5,12-14,19-28H2,1-3H3,(H,44,56)(H,45,55)(H,46,47,58,59)(H,48,49,50,51)/t29-,32?,34?,35?,36?/m0/s1
InChIKeyDOLGKANHLXIWGP-AJGVEMKDSA-N
XLogP3.88
TPSA233.43 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
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-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
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-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
CID 91243861
benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55932786
benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane
CID 143354557
benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
CID 22257601
tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68540477
[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 57055789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCC)C(=O)NC(Cc1nn[nH]n1)C(=O)N1C[C@@H](C)CC1C(=O)NC(CO)CC1CCCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is DOLGKANHLXIWGP-AJGVEMKDSA-N. The full InChI is InChI=1S/C43H60N10O8/c1-4-13-33(14-5-2)38(55)45-35(23-37-48-50-51-49-37)40(57)53-24-29(3)21-36(53)39(56)44-34(26-54)22-32-19-12-20-52(25-32)41(46-42(58)60-27-30-15-8-6-9-16-30)47-43(59)61-28-31-17-10-7-11-18-31/h6-11,15-18,29,32-36,54H,4-5,12-14,19-28H2,1-3H3,(H,44,56)(H,45,55)(H,46,47,58,59)(H,48,49,50,51)/t29-,32?,34?,35?,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 845.01 g/mol, XLogP of 3.88, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163525551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).