3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid

C84H118N20O21 — CID 146514999

IUPAC3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
SMILESCc1n[nH]c(C)c1CCCOc1cc(CCCCC2=CN(CCOCCOCCOCCC(=O)NC(CCC(=O)O)C(=O)NC(Cc3c[nH]cn3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CO)C(=O)NC(Cc3ccc(O)cc3)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N3CCCC3C(=O)NCC(N)=O)NN2)cc(C(=O)O)c1
InChIInChI=1S/C84H118N20O21/c1-50(2)36-66(78(114)94-65(17-9-26-85)83(119)104-27-10-18-71(104)82(118)89-45-72(86)107)93-74(109)46-90-76(112)67(39-53-19-21-59(106)22-20-53)95-81(117)70(48-105)98-79(115)68(41-56-43-88-63-16-8-7-14-62(56)63)96-80(116)69(42-58-44-87-49-91-58)97-77(113)64(23-24-75(110)111)92-73(108)25-30-122-32-34-124-35-33-123-31-28-103-47-57(101-102-103)13-6-5-12-54-37-55(84(120)121)40-60(38-54)125-29-11-15-61-51(3)99-100-52(61)4/h7-8,14,16,19-22,37-38,40,43-44,47,49-50,64-71,88,101-102,105-106H,5-6,9-13,15,17-18,23-36,39,41-42,45-46,48,85H2,1-4H3,(H2,86,107)(H,87,91)(H,89,118)(H,90,112)(H,92,108)(H,93,109)(H,94,114)(H,95,117)(H,96,116)(H,97,113)(H,98,115)(H,99,100)(H,110,111)(H,120,121)
InChIKeyQBGRAUCNGCTROW-UHFFFAOYSA-N
MW1743.99 g/mol
LogP-0.56
Rot. Bonds57

About 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid

3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid (PubChem CID 146514999) has the molecular formula C84H118N20O21 and a molecular weight of 1743.99 g/mol. Its IUPAC name is 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
PubChem CID146514999
Molecular FormulaC84H118N20O21
Molecular Weight1743.99 g/mol
Exact Mass1742.88
IUPAC Name3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
SMILESCc1n[nH]c(C)c1CCCOc1cc(CCCCC2=CN(CCOCCOCCOCCC(=O)NC(CCC(=O)O)C(=O)NC(Cc3c[nH]cn3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CO)C(=O)NC(Cc3ccc(O)cc3)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N3CCCC3C(=O)NCC(N)=O)NN2)cc(C(=O)O)c1
InChIInChI=1S/C84H118N20O21/c1-50(2)36-66(78(114)94-65(17-9-26-85)83(119)104-27-10-18-71(104)82(118)89-45-72(86)107)93-74(109)46-90-76(112)67(39-53-19-21-59(106)22-20-53)95-81(117)70(48-105)98-79(115)68(41-56-43-88-63-16-8-7-14-62(56)63)96-80(116)69(42-58-44-87-49-91-58)97-77(113)64(23-24-75(110)111)92-73(108)25-30-122-32-34-124-35-33-123-31-28-103-47-57(101-102-103)13-6-5-12-54-37-55(84(120)121)40-60(38-54)125-29-11-15-61-51(3)99-100-52(61)4/h7-8,14,16,19-22,37-38,40,43-44,47,49-50,64-71,88,101-102,105-106H,5-6,9-13,15,17-18,23-36,39,41-42,45-46,48,85H2,1-4H3,(H2,86,107)(H,87,91)(H,89,118)(H,90,112)(H,92,108)(H,93,109)(H,94,114)(H,95,117)(H,96,116)(H,97,113)(H,98,115)(H,99,100)(H,110,111)(H,120,121)
InChIKeyQBGRAUCNGCTROW-UHFFFAOYSA-N
XLogP-0.56
TPSA603.75 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds57
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.99
LogP ≤ 5-0.56
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
The IUPAC name of 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid (CID 146514999) is 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid.
What is the SMILES notation for 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
The canonical SMILES for 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid is Cc1n[nH]c(C)c1CCCOc1cc(CCCCC2=CN(CCOCCOCCOCCC(=O)NC(CCC(=O)O)C(=O)NC(Cc3c[nH]cn3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CO)C(=O)NC(Cc3ccc(O)cc3)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N3CCCC3C(=O)NCC(N)=O)NN2)cc(C(=O)O)c1.
What is the InChIKey of 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
The InChIKey is QBGRAUCNGCTROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H118N20O21/c1-50(2)36-66(78(114)94-65(17-9-26-85)83(119)104-27-10-18-71(104)82(118)89-45-72(86)107)93-74(109)46-90-76(112)67(39-53-19-21-59(106)22-20-53)95-81(117)70(48-105)98-79(115)68(41-56-43-88-63-16-8-7-14-62(56)63)96-80(116)69(42-58-44-87-49-91-58)97-77(113)64(23-24-75(110)111)92-73(108)25-30-122-32-34-124-35-33-123-31-28-103-47-57(101-102-103)13-6-5-12-54-37-55(84(120)121)40-60(38-54)125-29-11-15-61-51(3)99-100-52(61)4/h7-8,14,16,19-22,37-38,40,43-44,47,49-50,64-71,88,101-102,105-106H,5-6,9-13,15,17-18,23-36,39,41-42,45-46,48,85H2,1-4H3,(H2,86,107)(H,87,91)(H,89,118)(H,90,112)(H,92,108)(H,93,109)(H,94,114)(H,95,117)(H,96,116)(H,97,113)(H,98,115)(H,99,100)(H,110,111)(H,120,121).
What are the key properties of 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid has a molecular weight of 1743.99 g/mol, XLogP of -0.56, 57 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid is sourced from PubChem (CID 146514999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).