[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate

C68H98Cl2N11O22P — CID 177267431

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESC#CP(=O)(Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3CCC(NC(=O)c4[nH]ncc4NC(=O)c4c(Cl)cccc4Cl)CC3)cc2)C(C)C)cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChIInChI=1S/C68H98Cl2N11O22P/c1-4-104(90,103-46-45-101-44-43-100-42-41-99-40-39-98-38-37-97-36-35-96-34-33-95-32-31-94-30-29-93-28-27-92-26-25-91-24-23-82)80-54-16-12-51(13-17-54)62(83)78-60(49(2)3)65(86)76-57(9-6-20-72-67(71)88)63(84)74-52-14-10-50(11-15-52)48-102-68(89)81-21-18-53(19-22-81)75-66(87)61-58(47-73-79-61)77-64(85)59-55(69)7-5-8-56(59)70/h1,5,7-8,10-17,47,49,53,57,60,82H,6,9,18-46,48H2,2-3H3,(H,73,79)(H,74,84)(H,75,87)(H,76,86)(H,77,85)(H,78,83)(H,80,90)(H3,71,72,88)/t57-,60-,104?/m0/s1
InChIKeyODJDXTONUACSBR-ZCZWVPELSA-N
MW1523.47 g/mol
LogP5.21
Rot. Bonds55

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 177267431) has the molecular formula C68H98Cl2N11O22P and a molecular weight of 1523.47 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID177267431
Molecular FormulaC68H98Cl2N11O22P
Molecular Weight1523.47 g/mol
Exact Mass1521.60
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESC#CP(=O)(Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3CCC(NC(=O)c4[nH]ncc4NC(=O)c4c(Cl)cccc4Cl)CC3)cc2)C(C)C)cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChIInChI=1S/C68H98Cl2N11O22P/c1-4-104(90,103-46-45-101-44-43-100-42-41-99-40-39-98-38-37-97-36-35-96-34-33-95-32-31-94-30-29-93-28-27-92-26-25-91-24-23-82)80-54-16-12-51(13-17-54)62(83)78-60(49(2)3)65(86)76-57(9-6-20-72-67(71)88)63(84)74-52-14-10-50(11-15-52)48-102-68(89)81-21-18-53(19-22-81)75-66(87)61-58(47-73-79-61)77-64(85)59-55(69)7-5-8-56(59)70/h1,5,7-8,10-17,47,49,53,57,60,82H,6,9,18-46,48H2,2-3H3,(H,73,79)(H,74,84)(H,75,87)(H,76,86)(H,77,85)(H,78,83)(H,80,90)(H3,71,72,88)/t57-,60-,104?/m0/s1
InChIKeyODJDXTONUACSBR-ZCZWVPELSA-N
XLogP5.21
TPSA418.93 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds55
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001523.47
LogP ≤ 55.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 11719428
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]butanoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 175966943
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167676
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-3,3-dimethylbutanoic acid
CID 175068549
[4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate
CID 71017352
[4-[[(2S)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 177267423
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167716
[4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate
CID 162238399
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate (CID 177267431) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate is C#CP(=O)(Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3CCC(NC(=O)c4[nH]ncc4NC(=O)c4c(Cl)cccc4Cl)CC3)cc2)C(C)C)cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is ODJDXTONUACSBR-ZCZWVPELSA-N. The full InChI is InChI=1S/C68H98Cl2N11O22P/c1-4-104(90,103-46-45-101-44-43-100-42-41-99-40-39-98-38-37-97-36-35-96-34-33-95-32-31-94-30-29-93-28-27-92-26-25-91-24-23-82)80-54-16-12-51(13-17-54)62(83)78-60(49(2)3)65(86)76-57(9-6-20-72-67(71)88)63(84)74-52-14-10-50(11-15-52)48-102-68(89)81-21-18-53(19-22-81)75-66(87)61-58(47-73-79-61)77-64(85)59-55(69)7-5-8-56(59)70/h1,5,7-8,10-17,47,49,53,57,60,82H,6,9,18-46,48H2,2-3H3,(H,73,79)(H,74,84)(H,75,87)(H,76,86)(H,77,85)(H,78,83)(H,80,90)(H3,71,72,88)/t57-,60-,104?/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 1523.47 g/mol, XLogP of 5.21, 55 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 177267431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).