(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide

C30H48N4O2 — CID 102458353

IUPAC(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C30H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-32-29(35)28(34-30(36)27-19-16-21-31-27)22-24-23-33-26-18-14-13-17-25(24)26/h13-14,17-18,23,27-28,31,33H,2-12,15-16,19-22H2,1H3,(H,32,35)(H,34,36)/t27-,28-/m0/s1
InChIKeyGQTSKJVLTZXQHT-NSOVKSMOSA-N
MW496.74 g/mol
LogP5.76
Rot. Bonds18

About (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102458353) has the molecular formula C30H48N4O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102458353
Molecular FormulaC30H48N4O2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC Name(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C30H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-32-29(35)28(34-30(36)27-19-16-21-31-27)22-24-23-33-26-18-14-13-17-25(24)26/h13-14,17-18,23,27-28,31,33H,2-12,15-16,19-22H2,1H3,(H,32,35)(H,34,36)/t27-,28-/m0/s1
InChIKeyGQTSKJVLTZXQHT-NSOVKSMOSA-N
XLogP5.76
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide (CID 102458353) is (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GQTSKJVLTZXQHT-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-32-29(35)28(34-30(36)27-19-16-21-31-27)22-24-23-33-26-18-14-13-17-25(24)26/h13-14,17-18,23,27-28,31,33H,2-12,15-16,19-22H2,1H3,(H,32,35)(H,34,36)/t27-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 496.74 g/mol, XLogP of 5.76, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102458353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).