(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide

C24H35N7O5S — CID 54344499

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide
SMILESCC(C)[C@H](NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C24H35N7O5S/c1-13(2)18(21(34)29-16(19(25)32)9-5-11-28-24(26)27)30-20(33)17(37)10-6-12-31-22(35)14-7-3-4-8-15(14)23(31)36/h3-4,7-8,13,16-18,37H,5-6,9-12H2,1-2H3,(H2,25,32)(H,29,34)(H,30,33)(H4,26,27,28)/t16-,17?,18-/m0/s1
InChIKeyUBIKKTQDIKRJTM-RGBJRUIASA-N
MW533.66 g/mol
LogP-0.47
Rot. Bonds14

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 54344499) has the molecular formula C24H35N7O5S and a molecular weight of 533.66 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide
PubChem CID54344499
Molecular FormulaC24H35N7O5S
Molecular Weight533.66 g/mol
Exact Mass533.24
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide
SMILESCC(C)[C@H](NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C24H35N7O5S/c1-13(2)18(21(34)29-16(19(25)32)9-5-11-28-24(26)27)30-20(33)17(37)10-6-12-31-22(35)14-7-3-4-8-15(14)23(31)36/h3-4,7-8,13,16-18,37H,5-6,9-12H2,1-2H3,(H2,25,32)(H,29,34)(H,30,33)(H4,26,27,28)/t16-,17?,18-/m0/s1
InChIKeyUBIKKTQDIKRJTM-RGBJRUIASA-N
XLogP-0.47
TPSA203.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

Analyze (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide with MolForge

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Related Compounds

5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18240157
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18260053
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 135275368
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 102233535
2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18218579
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454930
(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 44611891
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 12944641
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 22657643

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide (CID 54344499) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide is CC(C)[C@H](NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
The InChIKey is UBIKKTQDIKRJTM-RGBJRUIASA-N. The full InChI is InChI=1S/C24H35N7O5S/c1-13(2)18(21(34)29-16(19(25)32)9-5-11-28-24(26)27)30-20(33)17(37)10-6-12-31-22(35)14-7-3-4-8-15(14)23(31)36/h3-4,7-8,13,16-18,37H,5-6,9-12H2,1-2H3,(H2,25,32)(H,29,34)(H,30,33)(H4,26,27,28)/t16-,17?,18-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 533.66 g/mol, XLogP of -0.47, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 54344499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).