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

C43H60N12O9 — CID 54580882

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)N[C@@H](CC(N)=O)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/C43H60N12O9/c1-23(37(57)53-30(42(62)63)11-5-6-18-44)49-40(60)33-13-8-20-55(33)41(61)29(12-7-19-48-43(46)47)52-39(59)32(22-34(45)56)54-38(58)31-21-27-26-9-3-4-10-28(26)50-36(27)35(51-31)24-14-16-25(64-2)17-15-24/h3-4,9-10,14-17,23,29-33,35,50-51H,5-8,11-13,18-22,44H2,1-2H3,(H2,45,56)(H,49,60)(H,52,59)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,48)/t23-,29-,30-,31-,32-,33-,35+/m0/s1
InChIKeyHSNITFUUNDHONR-MLHZHBQNSA-N
MW889.03 g/mol
LogP-1.13
Rot. Bonds22

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 54580882) has the molecular formula C43H60N12O9 and a molecular weight of 889.03 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
PubChem CID54580882
Molecular FormulaC43H60N12O9
Molecular Weight889.03 g/mol
Exact Mass888.46
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)N[C@@H](CC(N)=O)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/C43H60N12O9/c1-23(37(57)53-30(42(62)63)11-5-6-18-44)49-40(60)33-13-8-20-55(33)41(61)29(12-7-19-48-43(46)47)52-39(59)32(22-34(45)56)54-38(58)31-21-27-26-9-3-4-10-28(26)50-36(27)35(51-31)24-14-16-25(64-2)17-15-24/h3-4,9-10,14-17,23,29-33,35,50-51H,5-8,11-13,18-22,44H2,1-2H3,(H2,45,56)(H,49,60)(H,52,59)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,48)/t23-,29-,30-,31-,32-,33-,35+/m0/s1
InChIKeyHSNITFUUNDHONR-MLHZHBQNSA-N
XLogP-1.13
TPSA344.57 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.03
LogP ≤ 5-1.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)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)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (CID 54580882) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is COc1ccc([C@H]2N[C@H](C(=O)N[C@@H](CC(N)=O)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)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is HSNITFUUNDHONR-MLHZHBQNSA-N. The full InChI is InChI=1S/C43H60N12O9/c1-23(37(57)53-30(42(62)63)11-5-6-18-44)49-40(60)33-13-8-20-55(33)41(61)29(12-7-19-48-43(46)47)52-39(59)32(22-34(45)56)54-38(58)31-21-27-26-9-3-4-10-28(26)50-36(27)35(51-31)24-14-16-25(64-2)17-15-24/h3-4,9-10,14-17,23,29-33,35,50-51H,5-8,11-13,18-22,44H2,1-2H3,(H2,45,56)(H,49,60)(H,52,59)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,48)/t23-,29-,30-,31-,32-,33-,35+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 889.03 g/mol, XLogP of -1.13, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 54580882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).