(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

C42H59N11O8 — CID 53231324

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C42H59N11O8/c1-23(47-38(56)32-22-28-27-10-4-5-11-29(27)49-35(28)34(50-32)25-15-17-26(61-3)18-16-25)36(54)51-30(13-8-20-46-42(44)45)40(58)53-21-9-14-33(53)39(57)48-24(2)37(55)52-31(41(59)60)12-6-7-19-43/h4-5,10-11,15-18,23-24,30-34,49-50H,6-9,12-14,19-22,43H2,1-3H3,(H,47,56)(H,48,57)(H,51,54)(H,52,55)(H,59,60)(H4,44,45,46)/t23-,24-,30-,31-,32-,33-,34+/m0/s1
InChIKeyMQOHPEIAGQZXIM-HCYASMGOSA-N
MW846.00 g/mol
LogP0.02
Rot. Bonds20

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 53231324) has the molecular formula C42H59N11O8 and a molecular weight of 846.00 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
PubChem CID53231324
Molecular FormulaC42H59N11O8
Molecular Weight846.00 g/mol
Exact Mass845.45
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C42H59N11O8/c1-23(47-38(56)32-22-28-27-10-4-5-11-29(27)49-35(28)34(50-32)25-15-17-26(61-3)18-16-25)36(54)51-30(13-8-20-46-42(44)45)40(58)53-21-9-14-33(53)39(57)48-24(2)37(55)52-31(41(59)60)12-6-7-19-43/h4-5,10-11,15-18,23-24,30-34,49-50H,6-9,12-14,19-22,43H2,1-3H3,(H,47,56)(H,48,57)(H,51,54)(H,52,55)(H,59,60)(H4,44,45,46)/t23-,24-,30-,31-,32-,33-,34+/m0/s1
InChIKeyMQOHPEIAGQZXIM-HCYASMGOSA-N
XLogP0.02
TPSA301.48 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.00
LogP ≤ 50.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Related Compounds

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CID 44583387

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (CID 53231324) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is COc1ccc([C@H]2N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is MQOHPEIAGQZXIM-HCYASMGOSA-N. The full InChI is InChI=1S/C42H59N11O8/c1-23(47-38(56)32-22-28-27-10-4-5-11-29(27)49-35(28)34(50-32)25-15-17-26(61-3)18-16-25)36(54)51-30(13-8-20-46-42(44)45)40(58)53-21-9-14-33(53)39(57)48-24(2)37(55)52-31(41(59)60)12-6-7-19-43/h4-5,10-11,15-18,23-24,30-34,49-50H,6-9,12-14,19-22,43H2,1-3H3,(H,47,56)(H,48,57)(H,51,54)(H,52,55)(H,59,60)(H4,44,45,46)/t23-,24-,30-,31-,32-,33-,34+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 846.00 g/mol, XLogP of 0.02, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 53231324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).