(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide

C33H54N6O5 — CID 58650181

IUPAC(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)N1CCC[C@H]1C(N)=O)C(C)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H54N6O5/c1-21(2)25(19-38(22(3)40)20-26(41)39-18-14-17-24(39)29(34)42)37(10)31(44)28(32(4,5)6)36-30(43)27(35-9)33(7,8)23-15-12-11-13-16-23/h11-13,15-16,21,24-25,27-28,35H,14,17-20H2,1-10H3,(H2,34,42)(H,36,43)/t24-,25+,27+,28+/m0/s1
InChIKeyDKCRIDWJZIQVCN-PAVXMLEDSA-N
MW614.83 g/mol
LogP1.89
Rot. Bonds13

About (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 58650181) has the molecular formula C33H54N6O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID58650181
Molecular FormulaC33H54N6O5
Molecular Weight614.83 g/mol
Exact Mass614.42
IUPAC Name(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)N1CCC[C@H]1C(N)=O)C(C)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H54N6O5/c1-21(2)25(19-38(22(3)40)20-26(41)39-18-14-17-24(39)29(34)42)37(10)31(44)28(32(4,5)6)36-30(43)27(35-9)33(7,8)23-15-12-11-13-16-23/h11-13,15-16,21,24-25,27-28,35H,14,17-20H2,1-10H3,(H2,34,42)(H,36,43)/t24-,25+,27+,28+/m0/s1
InChIKeyDKCRIDWJZIQVCN-PAVXMLEDSA-N
XLogP1.89
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.83
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide 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)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 58650181) is (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)N1CCC[C@H]1C(N)=O)C(C)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DKCRIDWJZIQVCN-PAVXMLEDSA-N. The full InChI is InChI=1S/C33H54N6O5/c1-21(2)25(19-38(22(3)40)20-26(41)39-18-14-17-24(39)29(34)42)37(10)31(44)28(32(4,5)6)36-30(43)27(35-9)33(7,8)23-15-12-11-13-16-23/h11-13,15-16,21,24-25,27-28,35H,14,17-20H2,1-10H3,(H2,34,42)(H,36,43)/t24-,25+,27+,28+/m0/s1.
What are the key properties of (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 614.83 g/mol, XLogP of 1.89, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58650181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).