(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C27H48N4O4 — CID 102375699

IUPAC(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C1CC1
InChIInChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-18-28-24(32)20(2)29-26(34)23-15-14-19-31(23)27(35)21(3)30-25(33)22-16-17-22/h20-23H,4-19H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)/t20-,21-,23-/m0/s1
InChIKeyYUQNNWZUCDTYKN-FUDKSRODSA-N
MW492.71 g/mol
LogP3.43
Rot. Bonds17

About (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102375699) has the molecular formula C27H48N4O4 and a molecular weight of 492.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102375699
Molecular FormulaC27H48N4O4
Molecular Weight492.71 g/mol
Exact Mass492.37
IUPAC Name(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C1CC1
InChIInChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-18-28-24(32)20(2)29-26(34)23-15-14-19-31(23)27(35)21(3)30-25(33)22-16-17-22/h20-23H,4-19H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)/t20-,21-,23-/m0/s1
InChIKeyYUQNNWZUCDTYKN-FUDKSRODSA-N
XLogP3.43
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 53.43
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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Related Compounds

N-[1-oxo-1-(propylamino)propan-2-yl]cyclopropanecarboxamide
CID 60659669
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71731836
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 46850017
(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 102068575
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 10463511
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148944
acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 163285846
1-(2-aminobutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 22451228
(2S)-1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54069364

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 102375699) is (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C1CC1.
What is the InChIKey of (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YUQNNWZUCDTYKN-FUDKSRODSA-N. The full InChI is InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-18-28-24(32)20(2)29-26(34)23-15-14-19-31(23)27(35)21(3)30-25(33)22-16-17-22/h20-23H,4-19H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)/t20-,21-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 492.71 g/mol, XLogP of 3.43, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).