(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid

C41H65N11O8S2 — CID 87963365

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C41H65N11O8S2/c1-23(2)20-32(51-34(53)24(3)47-36(55)29(14-18-61-4)48-35(54)28-12-8-16-44-28)38(57)52-33(21-25-22-46-27-11-7-6-10-26(25)27)39(58)49-30(15-19-62-5)37(56)50-31(40(59)60)13-9-17-45-41(42)43/h6-7,10-11,22-24,28-33,44,46H,8-9,12-21H2,1-5H3,(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,51,53)(H,52,57)(H,59,60)(H4,42,43,45)/t24-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyHHAZUYWEYDHWOL-JKRCYJHESA-N
MW904.17 g/mol
LogP0.08
Rot. Bonds27

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid (PubChem CID 87963365) has the molecular formula C41H65N11O8S2 and a molecular weight of 904.17 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
PubChem CID87963365
Molecular FormulaC41H65N11O8S2
Molecular Weight904.17 g/mol
Exact Mass903.45
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C41H65N11O8S2/c1-23(2)20-32(51-34(53)24(3)47-36(55)29(14-18-61-4)48-35(54)28-12-8-16-44-28)38(57)52-33(21-25-22-46-27-11-7-6-10-26(25)27)39(58)49-30(15-19-62-5)37(56)50-31(40(59)60)13-9-17-45-41(42)43/h6-7,10-11,22-24,28-33,44,46H,8-9,12-21H2,1-5H3,(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,51,53)(H,52,57)(H,59,60)(H4,42,43,45)/t24-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyHHAZUYWEYDHWOL-JKRCYJHESA-N
XLogP0.08
TPSA304.12 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.17
LogP ≤ 50.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 53346394
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175930831
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
CID 175933020
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19942461
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 25081271
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 46897792
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 54320140
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
CID 145457530
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702791
5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 162800796
2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18239329
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11513593

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid (CID 87963365) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid?
The InChIKey is HHAZUYWEYDHWOL-JKRCYJHESA-N. The full InChI is InChI=1S/C41H65N11O8S2/c1-23(2)20-32(51-34(53)24(3)47-36(55)29(14-18-61-4)48-35(54)28-12-8-16-44-28)38(57)52-33(21-25-22-46-27-11-7-6-10-26(25)27)39(58)49-30(15-19-62-5)37(56)50-31(40(59)60)13-9-17-45-41(42)43/h6-7,10-11,22-24,28-33,44,46H,8-9,12-21H2,1-5H3,(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,51,53)(H,52,57)(H,59,60)(H4,42,43,45)/t24-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid has a molecular weight of 904.17 g/mol, XLogP of 0.08, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 87963365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).