(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide

C18H37N9O3 — CID 10251935

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCN=C(N)N
InChIInChI=1S/C18H37N9O3/c1-10(2)8-13(26-16(29)14(19)11(3)4)15(28)25-12(9-24-27-18(22)30)6-5-7-23-17(20)21/h9-14H,5-8,19H2,1-4H3,(H,25,28)(H,26,29)(H4,20,21,23)(H3,22,27,30)/b24-9+/t12-,13-,14-/m0/s1
InChIKeySPNPCRVDUXCAIK-LPSUWGPASA-N
MW427.55 g/mol
LogP-1.31
Rot. Bonds13

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide (PubChem CID 10251935) has the molecular formula C18H37N9O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
PubChem CID10251935
Molecular FormulaC18H37N9O3
Molecular Weight427.55 g/mol
Exact Mass427.30
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCN=C(N)N
InChIInChI=1S/C18H37N9O3/c1-10(2)8-13(26-16(29)14(19)11(3)4)15(28)25-12(9-24-27-18(22)30)6-5-7-23-17(20)21/h9-14H,5-8,19H2,1-4H3,(H,25,28)(H,26,29)(H4,20,21,23)(H3,22,27,30)/b24-9+/t12-,13-,14-/m0/s1
InChIKeySPNPCRVDUXCAIK-LPSUWGPASA-N
XLogP-1.31
TPSA216.10 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
CID 10006801
(2S)-2-acetamido-N-[(2S)-1-[[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)(113C)pentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpentanamide
CID 10530922
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 70674526
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide
CID 10073020
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175736211
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 11592456
2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18221790
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18749112
2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18232233
2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 5008861
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 71373723
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18749115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide (CID 10251935) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCN=C(N)N.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?
The InChIKey is SPNPCRVDUXCAIK-LPSUWGPASA-N. The full InChI is InChI=1S/C18H37N9O3/c1-10(2)8-13(26-16(29)14(19)11(3)4)15(28)25-12(9-24-27-18(22)30)6-5-7-23-17(20)21/h9-14H,5-8,19H2,1-4H3,(H,25,28)(H,26,29)(H4,20,21,23)(H3,22,27,30)/b24-9+/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide has a molecular weight of 427.55 g/mol, XLogP of -1.31, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 10251935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).