N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

C54H51Cl2F2N11O8 — CID 138636402

IUPACN-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2ccc(NC(=O)c3nn(CC(=O)N(CC(=O)N[C@H](CO)c4cccc(Cl)c4F)C4CC4)c4ccc(N)cc34)c(Cl)c2F)C2CC2)c2ccc(NC(=O)c3cccc(N)c3)cc12
InChIInChI=1S/C54H51Cl2F2N11O8/c1-28(71)39-22-66(43-17-10-33(20-37(39)43)62-53(76)29-4-2-5-31(59)18-29)25-47(74)67(34-11-12-34)23-45(72)61-21-30-8-15-41(49(56)50(30)57)64-54(77)52-38-19-32(60)9-16-44(38)69(65-52)26-48(75)68(35-13-14-35)24-46(73)63-42(27-70)36-6-3-7-40(55)51(36)58/h2-10,15-20,22,34-35,42,70H,11-14,21,23-27,59-60H2,1H3,(H,61,72)(H,62,76)(H,63,73)(H,64,77)/t42-/m1/s1
InChIKeyNSWBYVCNWSGANH-HUESYALOSA-N
MW1090.97 g/mol
LogP6.60
Rot. Bonds20

About N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636402) has the molecular formula C54H51Cl2F2N11O8 and a molecular weight of 1090.97 g/mol. Its IUPAC name is N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID138636402
Molecular FormulaC54H51Cl2F2N11O8
Molecular Weight1090.97 g/mol
Exact Mass1089.33
IUPAC NameN-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2ccc(NC(=O)c3nn(CC(=O)N(CC(=O)N[C@H](CO)c4cccc(Cl)c4F)C4CC4)c4ccc(N)cc34)c(Cl)c2F)C2CC2)c2ccc(NC(=O)c3cccc(N)c3)cc12
InChIInChI=1S/C54H51Cl2F2N11O8/c1-28(71)39-22-66(43-17-10-33(20-37(39)43)62-53(76)29-4-2-5-31(59)18-29)25-47(74)67(34-11-12-34)23-45(72)61-21-30-8-15-41(49(56)50(30)57)64-54(77)52-38-19-32(60)9-16-44(38)69(65-52)26-48(75)68(35-13-14-35)24-46(73)63-42(27-70)36-6-3-7-40(55)51(36)58/h2-10,15-20,22,34-35,42,70H,11-14,21,23-27,59-60H2,1H3,(H,61,72)(H,62,76)(H,63,73)(H,64,77)/t42-/m1/s1
InChIKeyNSWBYVCNWSGANH-HUESYALOSA-N
XLogP6.60
TPSA269.11 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.97
LogP ≤ 56.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (CID 138636402) is N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2ccc(NC(=O)c3nn(CC(=O)N(CC(=O)N[C@H](CO)c4cccc(Cl)c4F)C4CC4)c4ccc(N)cc34)c(Cl)c2F)C2CC2)c2ccc(NC(=O)c3cccc(N)c3)cc12.
What is the InChIKey of N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is NSWBYVCNWSGANH-HUESYALOSA-N. The full InChI is InChI=1S/C54H51Cl2F2N11O8/c1-28(71)39-22-66(43-17-10-33(20-37(39)43)62-53(76)29-4-2-5-31(59)18-29)25-47(74)67(34-11-12-34)23-45(72)61-21-30-8-15-41(49(56)50(30)57)64-54(77)52-38-19-32(60)9-16-44(38)69(65-52)26-48(75)68(35-13-14-35)24-46(73)63-42(27-70)36-6-3-7-40(55)51(36)58/h2-10,15-20,22,34-35,42,70H,11-14,21,23-27,59-60H2,1H3,(H,61,72)(H,62,76)(H,63,73)(H,64,77)/t42-/m1/s1.
What are the key properties of N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1090.97 g/mol, XLogP of 6.60, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-[[2-[3-acetyl-5-[(3-aminobenzoyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-5-amino-1-[2-[[2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).