(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C36H62N16O8S — CID 155809119

IUPAC(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O
InChIInChI=1S/C36H62N16O8S/c1-19(53)27(47-20(2)54)33(60)51-25(17-21-9-4-3-5-10-21)31(58)52-26(18-61)32(59)50-24(13-8-16-46-36(42)43)30(57)49-23(12-7-15-45-35(40)41)29(56)48-22(28(37)55)11-6-14-44-34(38)39/h3-5,9-10,19,22-27,53,61H,6-8,11-18H2,1-2H3,(H2,37,55)(H,47,54)(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)/t19-,22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyAZRYKCWBTBERMD-SZNJPRBSSA-N
MW879.06 g/mol
LogP-5.89
Rot. Bonds28

About (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 155809119) has the molecular formula C36H62N16O8S and a molecular weight of 879.06 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID155809119
Molecular FormulaC36H62N16O8S
Molecular Weight879.06 g/mol
Exact Mass878.47
IUPAC Name(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O
InChIInChI=1S/C36H62N16O8S/c1-19(53)27(47-20(2)54)33(60)51-25(17-21-9-4-3-5-10-21)31(58)52-26(18-61)32(59)50-24(13-8-16-46-36(42)43)30(57)49-23(12-7-15-45-35(40)41)29(56)48-22(28(37)55)11-6-14-44-34(38)39/h3-5,9-10,19,22-27,53,61H,6-8,11-18H2,1-2H3,(H2,37,55)(H,47,54)(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)/t19-,22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyAZRYKCWBTBERMD-SZNJPRBSSA-N
XLogP-5.89
TPSA431.12 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.06
LogP ≤ 5-5.89
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1012

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 (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155813272
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 21121492
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18746726
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175859960
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10461566
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 155552982
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 42603182
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18485470
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
CID 11967746

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 155809119) is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is AZRYKCWBTBERMD-SZNJPRBSSA-N. The full InChI is InChI=1S/C36H62N16O8S/c1-19(53)27(47-20(2)54)33(60)51-25(17-21-9-4-3-5-10-21)31(58)52-26(18-61)32(59)50-24(13-8-16-46-36(42)43)30(57)49-23(12-7-15-45-35(40)41)29(56)48-22(28(37)55)11-6-14-44-34(38)39/h3-5,9-10,19,22-27,53,61H,6-8,11-18H2,1-2H3,(H2,37,55)(H,47,54)(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)/t19-,22-,23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 879.06 g/mol, XLogP of -5.89, 28 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 155809119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).