2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

C126H148N30O22S — CID 163514179

IUPAC2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
SMILESC=S(=O)=C1C(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)=Nc2ccccc21.CC(=O)c1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C26H30N6O5.C25H28N6O5S.3C25H30N6O4/c1-15(33)22-18-6-2-3-7-19(18)31-23(22)24(35)32-20(25(36)37)14-16-9-11-17(12-10-16)30-21(34)8-4-5-13-29-26(27)28;1-37(36)22-17-6-2-3-7-18(17)30-21(22)23(33)31-19(24(34)35)14-15-9-11-16(12-10-15)29-20(32)8-4-5-13-28-25(26)27;3*1-15-18-6-2-3-7-19(18)30-22(15)23(33)31-20(24(34)35)14-16-9-11-17(12-10-16)29-21(32)8-4-5-13-28-25(26)27/h2-3,6-7,9-12,20,31H,4-5,8,13-14H2,1H3,(H,30,34)(H,32,35)(H,36,37)(H4,27,28,29);2-3,6-7,9-12,19H,1,4-5,8,13-14H2,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28);3*2-3,6-7,9-12,20,30H,4-5,8,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28)
InChIKeyDFHDHCWKCOGOMU-UHFFFAOYSA-N
MW2466.82 g/mol
LogP9.70
Rot. Bonds56

About 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (PubChem CID 163514179) has the molecular formula C126H148N30O22S and a molecular weight of 2466.82 g/mol. Its IUPAC name is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).

Molecular Properties

Compound Name2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
PubChem CID163514179
Molecular FormulaC126H148N30O22S
Molecular Weight2466.82 g/mol
Exact Mass2465.11
IUPAC Name2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
SMILESC=S(=O)=C1C(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)=Nc2ccccc21.CC(=O)c1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C26H30N6O5.C25H28N6O5S.3C25H30N6O4/c1-15(33)22-18-6-2-3-7-19(18)31-23(22)24(35)32-20(25(36)37)14-16-9-11-17(12-10-16)30-21(34)8-4-5-13-29-26(27)28;1-37(36)22-17-6-2-3-7-18(17)30-21(22)23(33)31-19(24(34)35)14-15-9-11-16(12-10-15)29-20(32)8-4-5-13-28-25(26)27;3*1-15-18-6-2-3-7-19(18)30-22(15)23(33)31-20(24(34)35)14-16-9-11-17(12-10-16)29-21(32)8-4-5-13-28-25(26)27/h2-3,6-7,9-12,20,31H,4-5,8,13-14H2,1H3,(H,30,34)(H,32,35)(H,36,37)(H4,27,28,29);2-3,6-7,9-12,19H,1,4-5,8,13-14H2,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28);3*2-3,6-7,9-12,20,30H,4-5,8,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28)
InChIKeyDFHDHCWKCOGOMU-UHFFFAOYSA-N
XLogP9.70
TPSA909.16 Ų
H-Bond Donors29
H-Bond Acceptors23
Rotatable Bonds56
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002466.82
LogP ≤ 59.70
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?
The IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (CID 163514179) is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).
What is the SMILES notation for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?
The canonical SMILES for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is C=S(=O)=C1C(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)=Nc2ccccc21.CC(=O)c1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?
The InChIKey is DFHDHCWKCOGOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5.C25H28N6O5S.3C25H30N6O4/c1-15(33)22-18-6-2-3-7-19(18)31-23(22)24(35)32-20(25(36)37)14-16-9-11-17(12-10-16)30-21(34)8-4-5-13-29-26(27)28;1-37(36)22-17-6-2-3-7-18(17)30-21(22)23(33)31-19(24(34)35)14-15-9-11-16(12-10-15)29-20(32)8-4-5-13-28-25(26)27;3*1-15-18-6-2-3-7-19(18)30-22(15)23(33)31-20(24(34)35)14-16-9-11-17(12-10-16)29-21(32)8-4-5-13-28-25(26)27/h2-3,6-7,9-12,20,31H,4-5,8,13-14H2,1H3,(H,30,34)(H,32,35)(H,36,37)(H4,27,28,29);2-3,6-7,9-12,19H,1,4-5,8,13-14H2,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28);3*2-3,6-7,9-12,20,30H,4-5,8,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28).
What are the key properties of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?
2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) has a molecular weight of 2466.82 g/mol, XLogP of 9.70, 56 rotatable bonds, 29 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is sourced from PubChem (CID 163514179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).