(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide

C14H26N4O — CID 167628086

IUPAC(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide
SMILESCC(C)NCCCCNC(=O)[C@@H](N)CC1=CN=CC1
InChIInChI=1S/C14H26N4O/c1-11(2)17-6-3-4-7-18-14(19)13(15)9-12-5-8-16-10-12/h8,10-11,13,17H,3-7,9,15H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyNXWUHOHWJWLXLY-ZDUSSCGKSA-N
MW266.39 g/mol
LogP0.96
Rot. Bonds9

About (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide

(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide (PubChem CID 167628086) has the molecular formula C14H26N4O and a molecular weight of 266.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide
PubChem CID167628086
Molecular FormulaC14H26N4O
Molecular Weight266.39 g/mol
Exact Mass266.21
IUPAC Name(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide
SMILESCC(C)NCCCCNC(=O)[C@@H](N)CC1=CN=CC1
InChIInChI=1S/C14H26N4O/c1-11(2)17-6-3-4-7-18-14(19)13(15)9-12-5-8-16-10-12/h8,10-11,13,17H,3-7,9,15H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyNXWUHOHWJWLXLY-ZDUSSCGKSA-N
XLogP0.96
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide (CID 167628086) is (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide is CC(C)NCCCCNC(=O)[C@@H](N)CC1=CN=CC1.
What is the InChIKey of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide?
The InChIKey is NXWUHOHWJWLXLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26N4O/c1-11(2)17-6-3-4-7-18-14(19)13(15)9-12-5-8-16-10-12/h8,10-11,13,17H,3-7,9,15H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide?
(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide has a molecular weight of 266.39 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]-3-(3H-pyrrol-4-yl)propanamide is sourced from PubChem (CID 167628086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).