(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C11H16BrN5O3 — CID 11660238

IUPAC(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C11H16BrN5O3/c12-6-4-8(16-5-6)9(18)17-7(10(19)20)2-1-3-15-11(13)14/h4-5,7,16H,1-3H2,(H,17,18)(H,19,20)(H4,13,14,15)/t7-/m0/s1
InChIKeyXKZWFCSLAIKGBT-ZETCQYMHSA-N
MW346.19 g/mol
LogP0.01
Rot. Bonds7

About (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 11660238) has the molecular formula C11H16BrN5O3 and a molecular weight of 346.19 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID11660238
Molecular FormulaC11H16BrN5O3
Molecular Weight346.19 g/mol
Exact Mass345.04
IUPAC Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C11H16BrN5O3/c12-6-4-8(16-5-6)9(18)17-7(10(19)20)2-1-3-15-11(13)14/h4-5,7,16H,1-3H2,(H,17,18)(H,19,20)(H4,13,14,15)/t7-/m0/s1
InChIKeyXKZWFCSLAIKGBT-ZETCQYMHSA-N
XLogP0.01
TPSA146.59 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 11660238) is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is XKZWFCSLAIKGBT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16BrN5O3/c12-6-4-8(16-5-6)9(18)17-7(10(19)20)2-1-3-15-11(13)14/h4-5,7,16H,1-3H2,(H,17,18)(H,19,20)(H4,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 346.19 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 11660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).