[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate

C44H56N10O8S — CID 10191231

IUPAC[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate
SMILESCCCCC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O
InChIInChI=1S/C44H56N10O8S/c1-2-3-20-37(55)50-35(25-62-43(61)28-15-8-5-9-16-28)42(60)52-33(22-27-13-6-4-7-14-27)40(58)51-32(19-12-21-48-44(46)47)39(57)53-34(41(59)54-36(26-63)38(45)56)23-29-24-49-31-18-11-10-17-30(29)31/h4-11,13-18,24,32-36,49,63H,2-3,12,19-23,25-26H2,1H3,(H2,45,56)(H,50,55)(H,51,58)(H,52,60)(H,53,57)(H,54,59)(H4,46,47,48)/t32-,33-,34+,35-,36-/m0/s1
InChIKeyHDFOHWUZXGKIAY-AGEXMYHWSA-N
MW885.06 g/mol
LogP0.89
Rot. Bonds25

About [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate

[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate (PubChem CID 10191231) has the molecular formula C44H56N10O8S and a molecular weight of 885.06 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate
PubChem CID10191231
Molecular FormulaC44H56N10O8S
Molecular Weight885.06 g/mol
Exact Mass884.40
IUPAC Name[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate
SMILESCCCCC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O
InChIInChI=1S/C44H56N10O8S/c1-2-3-20-37(55)50-35(25-62-43(61)28-15-8-5-9-16-28)42(60)52-33(22-27-13-6-4-7-14-27)40(58)51-32(19-12-21-48-44(46)47)39(57)53-34(41(59)54-36(26-63)38(45)56)23-29-24-49-31-18-11-10-17-30(29)31/h4-11,13-18,24,32-36,49,63H,2-3,12,19-23,25-26H2,1H3,(H2,45,56)(H,50,55)(H,51,58)(H,52,60)(H,53,57)(H,54,59)(H4,46,47,48)/t32-,33-,34+,35-,36-/m0/s1
InChIKeyHDFOHWUZXGKIAY-AGEXMYHWSA-N
XLogP0.89
TPSA295.08 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.06
LogP ≤ 50.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]decanamide
CID 162657038
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
CID 162657133
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide
CID 162664770
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide
CID 162652666
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
CID 162644074
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 175859900
N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 11787684
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(octanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 122222701
(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 11083009
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]tetradecanamide
CID 90681138
(2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 118670930
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18259710

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate?
The IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate (CID 10191231) is [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate.
What is the SMILES notation for [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate?
The canonical SMILES for [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate is CCCCC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O.
What is the InChIKey of [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate?
The InChIKey is HDFOHWUZXGKIAY-AGEXMYHWSA-N. The full InChI is InChI=1S/C44H56N10O8S/c1-2-3-20-37(55)50-35(25-62-43(61)28-15-8-5-9-16-28)42(60)52-33(22-27-13-6-4-7-14-27)40(58)51-32(19-12-21-48-44(46)47)39(57)53-34(41(59)54-36(26-63)38(45)56)23-29-24-49-31-18-11-10-17-30(29)31/h4-11,13-18,24,32-36,49,63H,2-3,12,19-23,25-26H2,1H3,(H2,45,56)(H,50,55)(H,51,58)(H,52,60)(H,53,57)(H,54,59)(H4,46,47,48)/t32-,33-,34+,35-,36-/m0/s1.
What are the key properties of [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate?
[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate has a molecular weight of 885.06 g/mol, XLogP of 0.89, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-2-(pentanoylamino)propyl] benzoate is sourced from PubChem (CID 10191231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).