(2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide

C28H53N5O3 — CID 129151954

IUPAC(2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]1CCCN1)CCCNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C28H53N5O3/c1-2-3-4-5-6-7-8-9-10-17-26(34)33(22-13-20-31-27(35)24-15-11-18-29-24)23-14-21-32-28(36)25-16-12-19-30-25/h24-25,29-30H,2-23H2,1H3,(H,31,35)(H,32,36)/t24-,25-/m0/s1
InChIKeyYCTCVYIPEGOVBX-DQEYMECFSA-N
MW507.76 g/mol
LogP3.25
Rot. Bonds20

About (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide

(2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 129151954) has the molecular formula C28H53N5O3 and a molecular weight of 507.76 g/mol. Its IUPAC name is (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide
PubChem CID129151954
Molecular FormulaC28H53N5O3
Molecular Weight507.76 g/mol
Exact Mass507.41
IUPAC Name(2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]1CCCN1)CCCNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C28H53N5O3/c1-2-3-4-5-6-7-8-9-10-17-26(34)33(22-13-20-31-27(35)24-15-11-18-29-24)23-14-21-32-28(36)25-16-12-19-30-25/h24-25,29-30H,2-23H2,1H3,(H,31,35)(H,32,36)/t24-,25-/m0/s1
InChIKeyYCTCVYIPEGOVBX-DQEYMECFSA-N
XLogP3.25
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.76
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide (CID 129151954) is (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]1CCCN1)CCCNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is YCTCVYIPEGOVBX-DQEYMECFSA-N. The full InChI is InChI=1S/C28H53N5O3/c1-2-3-4-5-6-7-8-9-10-17-26(34)33(22-13-20-31-27(35)24-15-11-18-29-24)23-14-21-32-28(36)25-16-12-19-30-25/h24-25,29-30H,2-23H2,1H3,(H,31,35)(H,32,36)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 507.76 g/mol, XLogP of 3.25, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129151954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).