(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C133H191F3N26O32 — CID 156666096

IUPAC(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCC(C)(C)NC(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C133H191F3N26O32/c1-132(2,3)146-121(166)17-4-18-122(167)147-133(34-31-118(163)137-40-55-177-73-76-189-94-106-91-157(151-148-106)52-58-180-61-64-183-67-70-186-79-82-192-115-28-22-100(85-109(115)134)112(88-123(168)169)160-49-46-154(129(160)174)43-8-14-103-25-19-97-11-5-37-140-126(97)143-103,35-32-119(164)138-41-56-178-74-77-190-95-107-92-158(152-149-107)53-59-181-62-65-184-68-71-187-80-83-193-116-29-23-101(86-110(116)135)113(89-124(170)171)161-50-47-155(130(161)175)44-9-15-104-26-20-98-12-6-38-141-127(98)144-104)36-33-120(165)139-42-57-179-75-78-191-96-108-93-159(153-150-108)54-60-182-63-66-185-69-72-188-81-84-194-117-30-24-102(87-111(117)136)114(90-125(172)173)162-51-48-156(131(162)176)45-10-16-105-27-21-99-13-7-39-142-128(99)145-105/h19-30,85-87,91-93,112-114H,4-18,31-84,88-90,94-96H2,1-3H3,(H,137,163)(H,138,164)(H,139,165)(H,140,143)(H,141,144)(H,142,145)(H,146,166)(H,147,167)(H,168,169)(H,170,171)(H,172,173)/t112-,113-,114-/m0/s1
InChIKeyLHWPCCMWYCFZLM-CFEONHMESA-N
MW2723.13 g/mol
LogP9.81
Rot. Bonds101

About (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 156666096) has the molecular formula C133H191F3N26O32 and a molecular weight of 2723.13 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID156666096
Molecular FormulaC133H191F3N26O32
Molecular Weight2723.13 g/mol
Exact Mass2721.41
IUPAC Name(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCC(C)(C)NC(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C133H191F3N26O32/c1-132(2,3)146-121(166)17-4-18-122(167)147-133(34-31-118(163)137-40-55-177-73-76-189-94-106-91-157(151-148-106)52-58-180-61-64-183-67-70-186-79-82-192-115-28-22-100(85-109(115)134)112(88-123(168)169)160-49-46-154(129(160)174)43-8-14-103-25-19-97-11-5-37-140-126(97)143-103,35-32-119(164)138-41-56-178-74-77-190-95-107-92-158(152-149-107)53-59-181-62-65-184-68-71-187-80-83-193-116-29-23-101(86-110(116)135)113(89-124(170)171)161-50-47-155(130(161)175)44-9-15-104-26-20-98-12-6-38-141-127(98)144-104)36-33-120(165)139-42-57-179-75-78-191-96-108-93-159(153-150-108)54-60-182-63-66-185-69-72-188-81-84-194-117-30-24-102(87-111(117)136)114(90-125(172)173)162-51-48-156(131(162)176)45-10-16-105-27-21-99-13-7-39-142-128(99)145-105/h19-30,85-87,91-93,112-114H,4-18,31-84,88-90,94-96H2,1-3H3,(H,137,163)(H,138,164)(H,139,165)(H,140,143)(H,141,144)(H,142,145)(H,146,166)(H,147,167)(H,168,169)(H,170,171)(H,172,173)/t112-,113-,114-/m0/s1
InChIKeyLHWPCCMWYCFZLM-CFEONHMESA-N
XLogP9.81
TPSA661.08 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds101
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002723.13
LogP ≤ 59.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 156666096) is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CC(C)(C)NC(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1.
What is the InChIKey of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is LHWPCCMWYCFZLM-CFEONHMESA-N. The full InChI is InChI=1S/C133H191F3N26O32/c1-132(2,3)146-121(166)17-4-18-122(167)147-133(34-31-118(163)137-40-55-177-73-76-189-94-106-91-157(151-148-106)52-58-180-61-64-183-67-70-186-79-82-192-115-28-22-100(85-109(115)134)112(88-123(168)169)160-49-46-154(129(160)174)43-8-14-103-25-19-97-11-5-37-140-126(97)143-103,35-32-119(164)138-41-56-178-74-77-190-95-107-92-158(152-149-107)53-59-181-62-65-184-68-71-187-80-83-193-116-29-23-101(86-110(116)135)113(89-124(170)171)161-50-47-155(130(161)175)44-9-15-104-26-20-98-12-6-38-141-127(98)144-104)36-33-120(165)139-42-57-179-75-78-191-96-108-93-159(153-150-108)54-60-182-63-66-185-69-72-188-81-84-194-117-30-24-102(87-111(117)136)114(90-125(172)173)162-51-48-156(131(162)176)45-10-16-105-27-21-99-13-7-39-142-128(99)145-105/h19-30,85-87,91-93,112-114H,4-18,31-84,88-90,94-96H2,1-3H3,(H,137,163)(H,138,164)(H,139,165)(H,140,143)(H,141,144)(H,142,145)(H,146,166)(H,147,167)(H,168,169)(H,170,171)(H,172,173)/t112-,113-,114-/m0/s1.
What are the key properties of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 2723.13 g/mol, XLogP of 9.81, 101 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 156666096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).