(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C34H60N4O9 — CID 139291861

IUPAC(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)O)C(C)C)[C@@H](C)OC(C)=O
InChIInChI=1S/C34H60N4O9/c1-12-13-14-21(6)16-22(7)31(42)36(10)26(15-19(2)3)30(41)35-28(23(8)47-24(9)39)32(43)37(11)29(20(4)5)33(44)38-18-25(40)17-27(38)34(45)46/h19-23,25-29,40H,12-18H2,1-11H3,(H,35,41)(H,45,46)/t21-,22-,23-,25+,26+,27+,28+,29+/m1/s1
InChIKeyGMLAMSMDQXLNOI-RGVJTZTDSA-N
MW668.87 g/mol
LogP2.68
Rot. Bonds18

About (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 139291861) has the molecular formula C34H60N4O9 and a molecular weight of 668.87 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID139291861
Molecular FormulaC34H60N4O9
Molecular Weight668.87 g/mol
Exact Mass668.44
IUPAC Name(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)O)C(C)C)[C@@H](C)OC(C)=O
InChIInChI=1S/C34H60N4O9/c1-12-13-14-21(6)16-22(7)31(42)36(10)26(15-19(2)3)30(41)35-28(23(8)47-24(9)39)32(43)37(11)29(20(4)5)33(44)38-18-25(40)17-27(38)34(45)46/h19-23,25-29,40H,12-18H2,1-11H3,(H,35,41)(H,45,46)/t21-,22-,23-,25+,26+,27+,28+,29+/m1/s1
InChIKeyGMLAMSMDQXLNOI-RGVJTZTDSA-N
XLogP2.68
TPSA173.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.87
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 139291861) is (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)O)C(C)C)[C@@H](C)OC(C)=O.
What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GMLAMSMDQXLNOI-RGVJTZTDSA-N. The full InChI is InChI=1S/C34H60N4O9/c1-12-13-14-21(6)16-22(7)31(42)36(10)26(15-19(2)3)30(41)35-28(23(8)47-24(9)39)32(43)37(11)29(20(4)5)33(44)38-18-25(40)17-27(38)34(45)46/h19-23,25-29,40H,12-18H2,1-11H3,(H,35,41)(H,45,46)/t21-,22-,23-,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 668.87 g/mol, XLogP of 2.68, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139291861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).