(2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C29H57N3O2 — CID 102062594

IUPAC(2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H57N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-28(33)27(24-25(2)3)32-29(34)26-21-20-23-30-26/h25-27,30H,4-24H2,1-3H3,(H,31,33)(H,32,34)/t26-,27-/m0/s1
InChIKeyNTJNTCRIDWQZEN-SVBPBHIXSA-N
MW479.79 g/mol
LogP6.65
Rot. Bonds22

About (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102062594) has the molecular formula C29H57N3O2 and a molecular weight of 479.79 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102062594
Molecular FormulaC29H57N3O2
Molecular Weight479.79 g/mol
Exact Mass479.45
IUPAC Name(2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H57N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-28(33)27(24-25(2)3)32-29(34)26-21-20-23-30-26/h25-27,30H,4-24H2,1-3H3,(H,31,33)(H,32,34)/t26-,27-/m0/s1
InChIKeyNTJNTCRIDWQZEN-SVBPBHIXSA-N
XLogP6.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 51387302
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)(15N)amino]-4-methyl-1-oxo(113C)pentan-2-yl]pyrrolidine-2-carboxamide
CID 10266003
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
CID 24896838
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
(2S)-N-[(2R)-1-(3-carbamoylpentan-3-ylamino)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 10497377
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171324514
(2S)-N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 71352515
(2S)-4-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61160577
(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid
CID 25126477
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide
CID 71478549

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 102062594) is (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is NTJNTCRIDWQZEN-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H57N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-28(33)27(24-25(2)3)32-29(34)26-21-20-23-30-26/h25-27,30H,4-24H2,1-3H3,(H,31,33)(H,32,34)/t26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 479.79 g/mol, XLogP of 6.65, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102062594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).