[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

C67H88N20O14 — CID 177095817

IUPAC[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CC4(C3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCON)C(C)C)cc3)CCO4)c21
InChIInChI=1S/C67H88N20O14/c1-7-86-51(31-41(5)80-86)60(92)78-64-75-48-33-44(57(68)89)16-19-50(48)84(64)23-9-10-24-85-56-49(76-65(85)79-61(93)52-32-42(6)81-87(52)8-2)34-45(58(69)90)35-53(56)98-26-12-22-82-37-67(38-82)39-83(25-28-100-67)66(96)99-36-43-14-17-46(18-15-43)73-59(91)47(13-11-21-72-63(70)95)74-62(94)55(40(3)4)77-54(88)20-27-97-29-30-101-71/h9-10,14-19,31-35,40,47,55H,7-8,11-13,20-30,36-39,71H2,1-6H3,(H2,68,89)(H2,69,90)(H,73,91)(H,74,94)(H,77,88)(H3,70,72,95)(H,75,78,92)(H,76,79,93)/b10-9+/t47-,55-/m0/s1
InChIKeyBHYJJRLESRHKFV-UVXDMEMJSA-N
MW1397.57 g/mol
LogP3.20
Rot. Bonds35

About [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 177095817) has the molecular formula C67H88N20O14 and a molecular weight of 1397.57 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
PubChem CID177095817
Molecular FormulaC67H88N20O14
Molecular Weight1397.57 g/mol
Exact Mass1396.68
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CC4(C3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCON)C(C)C)cc3)CCO4)c21
InChIInChI=1S/C67H88N20O14/c1-7-86-51(31-41(5)80-86)60(92)78-64-75-48-33-44(57(68)89)16-19-50(48)84(64)23-9-10-24-85-56-49(76-65(85)79-61(93)52-32-42(6)81-87(52)8-2)34-45(58(69)90)35-53(56)98-26-12-22-82-37-67(38-82)39-83(25-28-100-67)66(96)99-36-43-14-17-46(18-15-43)73-59(91)47(13-11-21-72-63(70)95)74-62(94)55(40(3)4)77-54(88)20-27-97-29-30-101-71/h9-10,14-19,31-35,40,47,55H,7-8,11-13,20-30,36-39,71H2,1-6H3,(H2,68,89)(H2,69,90)(H,73,91)(H,74,94)(H,77,88)(H3,70,72,95)(H,75,78,92)(H,76,79,93)/b10-9+/t47-,55-/m0/s1
InChIKeyBHYJJRLESRHKFV-UVXDMEMJSA-N
XLogP3.20
TPSA453.80 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.57
LogP ≤ 53.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate with MolForge

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Related Compounds

[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]carbamate
CID 170431048
N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
CID 176693544
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formaldehyde;methanol
CID 145380540
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)benzimidazole-5-carboxamide
CID 131999993
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide;trihydrochloride
CID 139290993
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 159101361
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide
CID 178034004
1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 138523870
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide
CID 175149760
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
CID 174218996
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate
CID 176693656
8-[4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid
CID 170007470

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 177095817) is [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CC4(C3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCON)C(C)C)cc3)CCO4)c21.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The InChIKey is BHYJJRLESRHKFV-UVXDMEMJSA-N. The full InChI is InChI=1S/C67H88N20O14/c1-7-86-51(31-41(5)80-86)60(92)78-64-75-48-33-44(57(68)89)16-19-50(48)84(64)23-9-10-24-85-56-49(76-65(85)79-61(93)52-32-42(6)81-87(52)8-2)34-45(58(69)90)35-53(56)98-26-12-22-82-37-67(38-82)39-83(25-28-100-67)66(96)99-36-43-14-17-46(18-15-43)73-59(91)47(13-11-21-72-63(70)95)74-62(94)55(40(3)4)77-54(88)20-27-97-29-30-101-71/h9-10,14-19,31-35,40,47,55H,7-8,11-13,20-30,36-39,71H2,1-6H3,(H2,68,89)(H2,69,90)(H,73,91)(H,74,94)(H,77,88)(H3,70,72,95)(H,75,78,92)(H,76,79,93)/b10-9+/t47-,55-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 1397.57 g/mol, XLogP of 3.20, 35 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 177095817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).