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

C41H57N11O8 — CID 53231426

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)NCC(=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/C41H57N11O8/c1-23(36(54)51-30(40(58)59)11-5-6-18-42)47-38(56)32-13-8-20-52(32)39(57)29(12-7-19-45-41(43)44)48-33(53)22-46-37(55)31-21-27-26-9-3-4-10-28(26)49-35(27)34(50-31)24-14-16-25(60-2)17-15-24/h3-4,9-10,14-17,23,29-32,34,49-50H,5-8,11-13,18-22,42H2,1-2H3,(H,46,55)(H,47,56)(H,48,53)(H,51,54)(H,58,59)(H4,43,44,45)/t23-,29-,30-,31-,32-,34+/m0/s1
InChIKeyMMKAINRSCWHYDN-AIBLZPBVSA-N
MW831.98 g/mol
LogP-0.37
Rot. Bonds20

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 53231426) has the molecular formula C41H57N11O8 and a molecular weight of 831.98 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]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-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
PubChem CID53231426
Molecular FormulaC41H57N11O8
Molecular Weight831.98 g/mol
Exact Mass831.44
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)NCC(=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/C41H57N11O8/c1-23(36(54)51-30(40(58)59)11-5-6-18-42)47-38(56)32-13-8-20-52(32)39(57)29(12-7-19-45-41(43)44)48-33(53)22-46-37(55)31-21-27-26-9-3-4-10-28(26)49-35(27)34(50-31)24-14-16-25(60-2)17-15-24/h3-4,9-10,14-17,23,29-32,34,49-50H,5-8,11-13,18-22,42H2,1-2H3,(H,46,55)(H,47,56)(H,48,53)(H,51,54)(H,58,59)(H4,43,44,45)/t23-,29-,30-,31-,32-,34+/m0/s1
InChIKeyMMKAINRSCWHYDN-AIBLZPBVSA-N
XLogP-0.37
TPSA301.48 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 5-0.37
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-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]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-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (CID 53231426) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]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-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]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-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is COc1ccc([C@H]2N[C@H](C(=O)NCC(=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-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is MMKAINRSCWHYDN-AIBLZPBVSA-N. The full InChI is InChI=1S/C41H57N11O8/c1-23(36(54)51-30(40(58)59)11-5-6-18-42)47-38(56)32-13-8-20-52(32)39(57)29(12-7-19-45-41(43)44)48-33(53)22-46-37(55)31-21-27-26-9-3-4-10-28(26)49-35(27)34(50-31)24-14-16-25(60-2)17-15-24/h3-4,9-10,14-17,23,29-32,34,49-50H,5-8,11-13,18-22,42H2,1-2H3,(H,46,55)(H,47,56)(H,48,53)(H,51,54)(H,58,59)(H4,43,44,45)/t23-,29-,30-,31-,32-,34+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 831.98 g/mol, XLogP of -0.37, 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-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 53231426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).