(2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C22H38N4O4 — CID 16732148

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C22H38N4O4/c1-14(2)19(22(30)26-13-7-10-18(26)20(23)28)25-21(29)17(24-15(3)27)12-11-16-8-5-4-6-9-16/h14,16-19H,4-13H2,1-3H3,(H2,23,28)(H,24,27)(H,25,29)/t17-,18-,19-/m0/s1
InChIKeyVVWOBNNFXMEGDK-FHWLQOOXSA-N
MW422.57 g/mol
LogP1.47
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 16732148) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID16732148
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C22H38N4O4/c1-14(2)19(22(30)26-13-7-10-18(26)20(23)28)25-21(29)17(24-15(3)27)12-11-16-8-5-4-6-9-16/h14,16-19H,4-13H2,1-3H3,(H2,23,28)(H,24,27)(H,25,29)/t17-,18-,19-/m0/s1
InChIKeyVVWOBNNFXMEGDK-FHWLQOOXSA-N
XLogP1.47
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Elastins
CID 439221
Posatirelin
CID 71230
(2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan-1-one
CID 23646031
N-(Trans-4-{(1s,2s)-2-Amino-3-[(3s)-3-Fluoropyrrolidin-1-Yl]-1-Methyl-3-Oxopropyl}cyclohexyl)-N-Methylacetamide
CID 16122596
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
3-Cyclohexylpropionyl-Leu-Leu-Dap-Pro-Arg-Asn-NH2
CID 102340758
1-(2-Amino-3,3-dicyclohexyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide
CID 10367012
deamino-Cha-Leu-Leu-Dab-Pro-Arg-Asn-NH2
CID 156020813
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 11417324
PMID24999562C6b
CID 91623353
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 155529699

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 16732148) is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VVWOBNNFXMEGDK-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-14(2)19(22(30)26-13-7-10-18(26)20(23)28)25-21(29)17(24-15(3)27)12-11-16-8-5-4-6-9-16/h14,16-19H,4-13H2,1-3H3,(H2,23,28)(H,24,27)(H,25,29)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16732148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).