1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane

C34H58N4O5 — CID 158820838

IUPAC1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane
SMILESCC(C)C.CC[C@H](C(=O)NCC(=O)N(C)[C@H](CN(C)CC(=O)N1CCCCC1C(=O)O)C(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C30H48N4O5.C4H10/c1-8-23(30(4,5)22-14-10-9-11-15-22)28(37)31-18-26(35)33(7)25(21(2)3)19-32(6)20-27(36)34-17-13-12-16-24(34)29(38)39;1-4(2)3/h9-11,14-15,21,23-25H,8,12-13,16-20H2,1-7H3,(H,31,37)(H,38,39);4H,1-3H3/t23-,24?,25-;/m1./s1
InChIKeyIVVSGLNYSMJXRU-UPJZBHMBSA-N
MW602.86 g/mol
LogP4.65
Rot. Bonds13

About 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane

1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane (PubChem CID 158820838) has the molecular formula C34H58N4O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane.

Molecular Properties

Compound Name1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane
PubChem CID158820838
Molecular FormulaC34H58N4O5
Molecular Weight602.86 g/mol
Exact Mass602.44
IUPAC Name1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane
SMILESCC(C)C.CC[C@H](C(=O)NCC(=O)N(C)[C@H](CN(C)CC(=O)N1CCCCC1C(=O)O)C(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C30H48N4O5.C4H10/c1-8-23(30(4,5)22-14-10-9-11-15-22)28(37)31-18-26(35)33(7)25(21(2)3)19-32(6)20-27(36)34-17-13-12-16-24(34)29(38)39;1-4(2)3/h9-11,14-15,21,23-25H,8,12-13,16-20H2,1-7H3,(H,31,37)(H,38,39);4H,1-3H3/t23-,24?,25-;/m1./s1
InChIKeyIVVSGLNYSMJXRU-UPJZBHMBSA-N
XLogP4.65
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.86
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane 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 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane?
The IUPAC name of 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane (CID 158820838) is 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane.
What is the SMILES notation for 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane?
The canonical SMILES for 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane is CC(C)C.CC[C@H](C(=O)NCC(=O)N(C)[C@H](CN(C)CC(=O)N1CCCCC1C(=O)O)C(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane?
The InChIKey is IVVSGLNYSMJXRU-UPJZBHMBSA-N. The full InChI is InChI=1S/C30H48N4O5.C4H10/c1-8-23(30(4,5)22-14-10-9-11-15-22)28(37)31-18-26(35)33(7)25(21(2)3)19-32(6)20-27(36)34-17-13-12-16-24(34)29(38)39;1-4(2)3/h9-11,14-15,21,23-25H,8,12-13,16-20H2,1-7H3,(H,31,37)(H,38,39);4H,1-3H3/t23-,24?,25-;/m1./s1.
What are the key properties of 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane?
1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane has a molecular weight of 602.86 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane is sourced from PubChem (CID 158820838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).