(2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide

C14H23N5O4 — CID 58932753

IUPAC(2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
SMILESNCN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H23N5O4/c15-9-18-10(14(16)23)3-1-2-7-17-11(20)6-8-19-12(21)4-5-13(19)22/h4-5,10,18H,1-3,6-9,15H2,(H2,16,23)(H,17,20)/t10-/m0/s1
InChIKeyLGGILNQTUMQONB-JTQLQIEISA-N
MW325.37 g/mol
LogP-2.05
Rot. Bonds11

About (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide

(2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (PubChem CID 58932753) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
PubChem CID58932753
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name(2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
SMILESNCN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H23N5O4/c15-9-18-10(14(16)23)3-1-2-7-17-11(20)6-8-19-12(21)4-5-13(19)22/h4-5,10,18H,1-3,6-9,15H2,(H2,16,23)(H,17,20)/t10-/m0/s1
InChIKeyLGGILNQTUMQONB-JTQLQIEISA-N
XLogP-2.05
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The IUPAC name of (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (CID 58932753) is (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.
What is the SMILES notation for (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The canonical SMILES for (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is NCN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The InChIKey is LGGILNQTUMQONB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N5O4/c15-9-18-10(14(16)23)3-1-2-7-17-11(20)6-8-19-12(21)4-5-13(19)22/h4-5,10,18H,1-3,6-9,15H2,(H2,16,23)(H,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
(2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide has a molecular weight of 325.37 g/mol, XLogP of -2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is sourced from PubChem (CID 58932753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).