2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide

C10H23N5O2 — CID 122180376

IUPAC2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)NC(=O)C[C@@H](N)CCN
InChIInChI=1S/C10H23N5O2/c1-3-13-10(17)7-15(2)14-9(16)6-8(12)4-5-11/h8H,3-7,11-12H2,1-2H3,(H,13,17)(H,14,16)/t8-/m0/s1
InChIKeyCPVKQCHKSMPUDU-QMMMGPOBSA-N
MW245.33 g/mol
LogP-1.85
Rot. Bonds8

About 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide

2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide (PubChem CID 122180376) has the molecular formula C10H23N5O2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide
PubChem CID122180376
Molecular FormulaC10H23N5O2
Molecular Weight245.33 g/mol
Exact Mass245.19
IUPAC Name2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)NC(=O)C[C@@H](N)CCN
InChIInChI=1S/C10H23N5O2/c1-3-13-10(17)7-15(2)14-9(16)6-8(12)4-5-11/h8H,3-7,11-12H2,1-2H3,(H,13,17)(H,14,16)/t8-/m0/s1
InChIKeyCPVKQCHKSMPUDU-QMMMGPOBSA-N
XLogP-1.85
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide (CID 122180376) is 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)NC(=O)C[C@@H](N)CCN.
What is the InChIKey of 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide?
The InChIKey is CPVKQCHKSMPUDU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H23N5O2/c1-3-13-10(17)7-15(2)14-9(16)6-8(12)4-5-11/h8H,3-7,11-12H2,1-2H3,(H,13,17)(H,14,16)/t8-/m0/s1.
What are the key properties of 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide?
2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide has a molecular weight of 245.33 g/mol, XLogP of -1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide is sourced from PubChem (CID 122180376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).