(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide

C16H30N6O5 — CID 90253969

IUPAC(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)=O)C(=O)NN
InChIInChI=1S/C16H30N6O5/c1-4-8(2)13(18)16(27)20-10(5-6-12(17)24)14(25)21-11(7-9(3)23)15(26)22-19/h8,10-11,13H,4-7,18-19H2,1-3H3,(H2,17,24)(H,20,27)(H,21,25)(H,22,26)/t8-,10-,11-,13-/m0/s1
InChIKeyXADITEMLPHFCLU-DJFWLOJKSA-N
MW386.45 g/mol
LogP-2.44
Rot. Bonds12

About (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide

(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide (PubChem CID 90253969) has the molecular formula C16H30N6O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide
PubChem CID90253969
Molecular FormulaC16H30N6O5
Molecular Weight386.45 g/mol
Exact Mass386.23
IUPAC Name(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)=O)C(=O)NN
InChIInChI=1S/C16H30N6O5/c1-4-8(2)13(18)16(27)20-10(5-6-12(17)24)14(25)21-11(7-9(3)23)15(26)22-19/h8,10-11,13H,4-7,18-19H2,1-3H3,(H2,17,24)(H,20,27)(H,21,25)(H,22,26)/t8-,10-,11-,13-/m0/s1
InChIKeyXADITEMLPHFCLU-DJFWLOJKSA-N
XLogP-2.44
TPSA199.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 5-2.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide (CID 90253969) is (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)=O)C(=O)NN.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide?
The InChIKey is XADITEMLPHFCLU-DJFWLOJKSA-N. The full InChI is InChI=1S/C16H30N6O5/c1-4-8(2)13(18)16(27)20-10(5-6-12(17)24)14(25)21-11(7-9(3)23)15(26)22-19/h8,10-11,13H,4-7,18-19H2,1-3H3,(H2,17,24)(H,20,27)(H,21,25)(H,22,26)/t8-,10-,11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide?
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide has a molecular weight of 386.45 g/mol, XLogP of -2.44, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N-[(2S)-1-hydrazinyl-1,4-dioxopentan-2-yl]pentanediamide is sourced from PubChem (CID 90253969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).