(2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide

C30H48N4O3 — CID 158509124

IUPAC(2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide
SMILESCC[C@H](C(=O)NCC(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCCC1)C(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C30H48N4O3/c1-7-24(30(4,5)23-14-9-8-10-15-23)28(36)31-20-27(35)32(6)26(22(2)3)21-34-19-13-16-25(34)29(37)33-17-11-12-18-33/h8-10,14-15,22,24-26H,7,11-13,16-21H2,1-6H3,(H,31,36)/t24-,25+,26-/m1/s1
InChIKeyMVXKGVRUXDIPGU-UODIDJSMSA-N
MW512.74 g/mol
LogP3.68
Rot. Bonds11

About (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide

(2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide (PubChem CID 158509124) has the molecular formula C30H48N4O3 and a molecular weight of 512.74 g/mol. Its IUPAC name is (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide
PubChem CID158509124
Molecular FormulaC30H48N4O3
Molecular Weight512.74 g/mol
Exact Mass512.37
IUPAC Name(2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide
SMILESCC[C@H](C(=O)NCC(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCCC1)C(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C30H48N4O3/c1-7-24(30(4,5)23-14-9-8-10-15-23)28(36)31-20-27(35)32(6)26(22(2)3)21-34-19-13-16-25(34)29(37)33-17-11-12-18-33/h8-10,14-15,22,24-26H,7,11-13,16-21H2,1-6H3,(H,31,36)/t24-,25+,26-/m1/s1
InChIKeyMVXKGVRUXDIPGU-UODIDJSMSA-N
XLogP3.68
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide?
The IUPAC name of (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide (CID 158509124) is (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide.
What is the SMILES notation for (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide?
The canonical SMILES for (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide is CC[C@H](C(=O)NCC(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCCC1)C(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide?
The InChIKey is MVXKGVRUXDIPGU-UODIDJSMSA-N. The full InChI is InChI=1S/C30H48N4O3/c1-7-24(30(4,5)23-14-9-8-10-15-23)28(36)31-20-27(35)32(6)26(22(2)3)21-34-19-13-16-25(34)29(37)33-17-11-12-18-33/h8-10,14-15,22,24-26H,7,11-13,16-21H2,1-6H3,(H,31,36)/t24-,25+,26-/m1/s1.
What are the key properties of (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide?
(2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide has a molecular weight of 512.74 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide is sourced from PubChem (CID 158509124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).