(2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide

C29H54N4O3 — CID 59102564

IUPAC(2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H54N4O3/c1-19(2)17-21(31-29(8,9)10)26(35)33-16-12-14-23(33)27(36)32-15-11-13-22(32)25(34)30-24(18-20(3)4)28(5,6)7/h19-24,31H,11-18H2,1-10H3,(H,30,34)/t21-,22-,23-,24?/m0/s1
InChIKeyQUBMFSSMAMNVKL-UYRQCKRZSA-N
MW506.78 g/mol
LogP4.35
Rot. Bonds9

About (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 59102564) has the molecular formula C29H54N4O3 and a molecular weight of 506.78 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide
PubChem CID59102564
Molecular FormulaC29H54N4O3
Molecular Weight506.78 g/mol
Exact Mass506.42
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H54N4O3/c1-19(2)17-21(31-29(8,9)10)26(35)33-16-12-14-23(33)27(36)32-15-11-13-22(32)25(34)30-24(18-20(3)4)28(5,6)7/h19-24,31H,11-18H2,1-10H3,(H,30,34)/t21-,22-,23-,24?/m0/s1
InChIKeyQUBMFSSMAMNVKL-UYRQCKRZSA-N
XLogP4.35
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.78
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18300234
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10410104
2-[[1-[2-[[2-[[1-[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18695032
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
1-[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18749384
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
(2S)-4-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 11858292
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222230
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18295694
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18300325

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide (CID 59102564) is (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide is CC(C)CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is QUBMFSSMAMNVKL-UYRQCKRZSA-N. The full InChI is InChI=1S/C29H54N4O3/c1-19(2)17-21(31-29(8,9)10)26(35)33-16-12-14-23(33)27(36)32-15-11-13-22(32)25(34)30-24(18-20(3)4)28(5,6)7/h19-24,31H,11-18H2,1-10H3,(H,30,34)/t21-,22-,23-,24?/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 506.78 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59102564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).