2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid

C27H44N10O6 — CID 5493487

IUPAC2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(C=O)CCCN=C(N)N)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H44N10O6/c1-16(2)21(34-18(15-38)10-6-12-32-25(28)29)23(40)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,34H,6-7,10-14H2,1-2H3,(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)(H,37,39,40)/t18?,19-,20?,21-/m0/s1
InChIKeyDBEVTVVHDFRYGB-MAHYXTOZSA-N
MW604.71 g/mol
LogP-1.72
Rot. Bonds19

About 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid

2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 5493487) has the molecular formula C27H44N10O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID5493487
Molecular FormulaC27H44N10O6
Molecular Weight604.71 g/mol
Exact Mass604.34
IUPAC Name2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(C=O)CCCN=C(N)N)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H44N10O6/c1-16(2)21(34-18(15-38)10-6-12-32-25(28)29)23(40)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,34H,6-7,10-14H2,1-2H3,(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)(H,37,39,40)/t18?,19-,20?,21-/m0/s1
InChIKeyDBEVTVVHDFRYGB-MAHYXTOZSA-N
XLogP-1.72
TPSA282.50 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 5-1.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

2-[[5-(diaminomethylideneamino)-1-[[1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrate;hydrochloride
CID 139211177
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
CID 177122837
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18240157
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 102233535
(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride
CID 175667376
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(ethylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 11725379
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 71423139
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 18484387
N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
CID 144640595
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18236584

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid (CID 5493487) is 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid is CC(C)[C@H](NC(C=O)CCCN=C(N)N)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is DBEVTVVHDFRYGB-MAHYXTOZSA-N. The full InChI is InChI=1S/C27H44N10O6/c1-16(2)21(34-18(15-38)10-6-12-32-25(28)29)23(40)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,34H,6-7,10-14H2,1-2H3,(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)(H,37,39,40)/t18?,19-,20?,21-/m0/s1.
What are the key properties of 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 604.71 g/mol, XLogP of -1.72, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 5493487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).