(3S)-3-[4-[2-[2-[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]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

C136H197F3N26O33PS- — CID 164802032

IUPAC(3S)-3-[4-[2-[2-[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]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(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C136H198F3N26O33PS/c1-100(2)199(180,200)198-59-6-4-3-5-40-140-122(166)20-7-21-126(170)150-136(39-36-125(169)143-46-62-192-97-110-94-160(154-151-110)56-63-183-66-69-186-72-75-189-82-85-195-119-31-25-104(88-113(119)137)116(91-127(171)172)163-53-50-157(133(163)177)47-11-17-107-28-22-101-14-8-41-144-130(101)147-107,37-34-123(167)141-44-60-181-78-80-193-98-111-95-161(155-152-111)57-64-184-67-70-187-73-76-190-83-86-196-120-32-26-105(89-114(120)138)117(92-128(173)174)164-54-51-158(134(164)178)48-12-18-108-29-23-102-15-9-42-145-131(102)148-108)38-35-124(168)142-45-61-182-79-81-194-99-112-96-162(156-153-112)58-65-185-68-71-188-74-77-191-84-87-197-121-33-27-106(90-115(121)139)118(93-129(175)176)165-55-52-159(135(165)179)49-13-19-109-30-24-103-16-10-43-146-132(103)149-109/h22-33,88-90,94-96,100,116-118H,3-21,34-87,91-93,97-99H2,1-2H3,(H,140,166)(H,141,167)(H,142,168)(H,143,169)(H,144,147)(H,145,148)(H,146,149)(H,150,170)(H,171,172)(H,173,174)(H,175,176)(H,180,200)/p-1/t116-,117-,118-,199?/m0/s1
InChIKeyDSXPSKZRGNZODX-ABASWGPCSA-M
MW2844.26 g/mol
LogP10.65
Rot. Bonds107

About (3S)-3-[4-[2-[2-[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]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-[[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]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 164802032) has the molecular formula C136H197F3N26O33PS- and a molecular weight of 2844.26 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[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]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-[[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]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 CID164802032
Molecular FormulaC136H197F3N26O33PS-
Molecular Weight2844.26 g/mol
Exact Mass2842.40
IUPAC Name(3S)-3-[4-[2-[2-[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]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(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C136H198F3N26O33PS/c1-100(2)199(180,200)198-59-6-4-3-5-40-140-122(166)20-7-21-126(170)150-136(39-36-125(169)143-46-62-192-97-110-94-160(154-151-110)56-63-183-66-69-186-72-75-189-82-85-195-119-31-25-104(88-113(119)137)116(91-127(171)172)163-53-50-157(133(163)177)47-11-17-107-28-22-101-14-8-41-144-130(101)147-107,37-34-123(167)141-44-60-181-78-80-193-98-111-95-161(155-152-111)57-64-184-67-70-187-73-76-190-83-86-196-120-32-26-105(89-114(120)138)117(92-128(173)174)164-54-51-158(134(164)178)48-12-18-108-29-23-102-15-9-42-145-131(102)148-108)38-35-124(168)142-45-61-182-79-81-194-99-112-96-162(156-153-112)58-65-185-68-71-188-74-77-191-84-87-197-121-33-27-106(90-115(121)139)118(93-129(175)176)165-55-52-159(135(165)179)49-13-19-109-30-24-103-16-10-43-146-132(103)149-109/h22-33,88-90,94-96,100,116-118H,3-21,34-87,91-93,97-99H2,1-2H3,(H,140,166)(H,141,167)(H,142,168)(H,143,169)(H,144,147)(H,145,148)(H,146,149)(H,150,170)(H,171,172)(H,173,174)(H,175,176)(H,180,200)/p-1/t116-,117-,118-,199?/m0/s1
InChIKeyDSXPSKZRGNZODX-ABASWGPCSA-M
XLogP10.65
TPSA684.14 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds107
Heavy Atoms200
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002844.26
LogP ≤ 510.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

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-[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]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[2-[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]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-[[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]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 164802032) is (3S)-3-[4-[2-[2-[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]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-[[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]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-[[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]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(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-[[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]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 DSXPSKZRGNZODX-ABASWGPCSA-M. The full InChI is InChI=1S/C136H198F3N26O33PS/c1-100(2)199(180,200)198-59-6-4-3-5-40-140-122(166)20-7-21-126(170)150-136(39-36-125(169)143-46-62-192-97-110-94-160(154-151-110)56-63-183-66-69-186-72-75-189-82-85-195-119-31-25-104(88-113(119)137)116(91-127(171)172)163-53-50-157(133(163)177)47-11-17-107-28-22-101-14-8-41-144-130(101)147-107,37-34-123(167)141-44-60-181-78-80-193-98-111-95-161(155-152-111)57-64-184-67-70-187-73-76-190-83-86-196-120-32-26-105(89-114(120)138)117(92-128(173)174)164-54-51-158(134(164)178)48-12-18-108-29-23-102-15-9-42-145-131(102)148-108)38-35-124(168)142-45-61-182-79-81-194-99-112-96-162(156-153-112)58-65-185-68-71-188-74-77-191-84-87-197-121-33-27-106(90-115(121)139)118(93-129(175)176)165-55-52-159(135(165)179)49-13-19-109-30-24-103-16-10-43-146-132(103)149-109/h22-33,88-90,94-96,100,116-118H,3-21,34-87,91-93,97-99H2,1-2H3,(H,140,166)(H,141,167)(H,142,168)(H,143,169)(H,144,147)(H,145,148)(H,146,149)(H,150,170)(H,171,172)(H,173,174)(H,175,176)(H,180,200)/p-1/t116-,117-,118-,199?/m0/s1.
What are the key properties of (3S)-3-[4-[2-[2-[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]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-[[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]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 2844.26 g/mol, XLogP of 10.65, 107 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-[2-[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]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 164802032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).