methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate

C33H44N4O5 — CID 23657865

IUPACmethyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1
InChIKeyUUPZYAHONNHULX-CJBSCAABSA-N
MW576.74 g/mol
LogP3.14
Rot. Bonds11

About methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate

methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate (PubChem CID 23657865) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate
PubChem CID23657865
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Namemethyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1
InChIKeyUUPZYAHONNHULX-CJBSCAABSA-N
XLogP3.14
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate (CID 23657865) is methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate?
The InChIKey is UUPZYAHONNHULX-CJBSCAABSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate?
methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate has a molecular weight of 576.74 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate is sourced from PubChem (CID 23657865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).