(3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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

C132H189F3N26O31PS- — CID 164802052

IUPAC(3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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)P([O-])(=S)OCCCCCCNC(=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)NCCOCc1cn(CCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C132H190F3N26O31PS/c1-96(2)193(176,194)192-59-6-4-3-5-40-136-118(162)20-7-21-122(166)146-132(39-36-121(165)139-46-62-186-93-106-90-158(150-147-106)58-65-181-78-81-189-115-31-25-100(84-109(115)133)112(87-123(167)168)159-53-50-153(129(159)173)47-11-17-103-28-22-97-14-8-41-140-126(97)143-103,37-34-119(163)137-44-60-177-74-76-187-94-107-91-156(151-148-107)56-63-179-66-68-182-70-72-184-79-82-190-116-32-26-101(85-110(116)134)113(88-124(169)170)160-54-51-154(130(160)174)48-12-18-104-29-23-98-15-9-42-141-127(98)144-104)38-35-120(164)138-45-61-178-75-77-188-95-108-92-157(152-149-108)57-64-180-67-69-183-71-73-185-80-83-191-117-33-27-102(86-111(117)135)114(89-125(171)172)161-55-52-155(131(161)175)49-13-19-105-30-24-99-16-10-43-142-128(99)145-105/h22-33,84-86,90-92,96,112-114H,3-21,34-83,87-89,93-95H2,1-2H3,(H,136,162)(H,137,163)(H,138,164)(H,139,165)(H,140,143)(H,141,144)(H,142,145)(H,146,166)(H,167,168)(H,169,170)(H,171,172)(H,176,194)/p-1/t112-,113-,114-,193?/m0/s1
InChIKeyCIHOWVPODXGWBY-MAWVHEDCSA-M
MW2756.15 g/mol
LogP10.62
Rot. Bonds101

About (3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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 164802052) has the molecular formula C132H189F3N26O31PS- and a molecular weight of 2756.15 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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 CID164802052
Molecular FormulaC132H189F3N26O31PS-
Molecular Weight2756.15 g/mol
Exact Mass2754.34
IUPAC Name(3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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)P([O-])(=S)OCCCCCCNC(=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)NCCOCc1cn(CCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C132H190F3N26O31PS/c1-96(2)193(176,194)192-59-6-4-3-5-40-136-118(162)20-7-21-122(166)146-132(39-36-121(165)139-46-62-186-93-106-90-158(150-147-106)58-65-181-78-81-189-115-31-25-100(84-109(115)133)112(87-123(167)168)159-53-50-153(129(159)173)47-11-17-103-28-22-97-14-8-41-140-126(97)143-103,37-34-119(163)137-44-60-177-74-76-187-94-107-91-156(151-148-107)56-63-179-66-68-182-70-72-184-79-82-190-116-32-26-101(85-110(116)134)113(88-124(169)170)160-54-51-154(130(160)174)48-12-18-104-29-23-98-15-9-42-141-127(98)144-104)38-35-120(164)138-45-61-178-75-77-188-95-108-92-157(152-149-108)57-64-180-67-69-183-71-73-185-80-83-191-117-33-27-102(86-111(117)135)114(89-125(171)172)161-55-52-155(131(161)175)49-13-19-105-30-24-99-16-10-43-142-128(99)145-105/h22-33,84-86,90-92,96,112-114H,3-21,34-83,87-89,93-95H2,1-2H3,(H,136,162)(H,137,163)(H,138,164)(H,139,165)(H,140,143)(H,141,144)(H,142,145)(H,146,166)(H,167,168)(H,169,170)(H,171,172)(H,176,194)/p-1/t112-,113-,114-,193?/m0/s1
InChIKeyCIHOWVPODXGWBY-MAWVHEDCSA-M
XLogP10.62
TPSA665.68 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds101
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002756.15
LogP ≤ 510.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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 164802052) is (3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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)P([O-])(=S)OCCCCCCNC(=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)NCCOCc1cn(CCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1.
What is the InChIKey of (3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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 CIHOWVPODXGWBY-MAWVHEDCSA-M. The full InChI is InChI=1S/C132H190F3N26O31PS/c1-96(2)193(176,194)192-59-6-4-3-5-40-136-118(162)20-7-21-122(166)146-132(39-36-121(165)139-46-62-186-93-106-90-158(150-147-106)58-65-181-78-81-189-115-31-25-100(84-109(115)133)112(87-123(167)168)159-53-50-153(129(159)173)47-11-17-103-28-22-97-14-8-41-140-126(97)143-103,37-34-119(163)137-44-60-177-74-76-187-94-107-91-156(151-148-107)56-63-179-66-68-182-70-72-184-79-82-190-116-32-26-101(85-110(116)134)113(88-124(169)170)160-54-51-154(130(160)174)48-12-18-104-29-23-98-15-9-42-141-127(98)144-104)38-35-120(164)138-45-61-178-75-77-188-95-108-92-157(152-149-108)57-64-180-67-69-183-71-73-185-80-83-191-117-33-27-102(86-111(117)135)114(89-125(171)172)161-55-52-155(131(161)175)49-13-19-105-30-24-99-16-10-43-142-128(99)145-105/h22-33,84-86,90-92,96,112-114H,3-21,34-83,87-89,93-95H2,1-2H3,(H,136,162)(H,137,163)(H,138,164)(H,139,165)(H,140,143)(H,141,144)(H,142,145)(H,146,166)(H,167,168)(H,169,170)(H,171,172)(H,176,194)/p-1/t112-,113-,114-,193?/m0/s1.
What are the key properties of (3S)-3-[4-[2-[2-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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 2756.15 g/mol, XLogP of 10.62, 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-[4-[2-[[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]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxymethyl]triazol-1-yl]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 164802052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).