(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

C26H38N4O4 — CID 170901921

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1
InChIInChI=1S/C26H38N4O4/c1-16(27-2)24(32)29-23(17-8-4-3-5-9-17)26(34)30-15-7-11-21(30)25(33)28-20-14-13-19-18(20)10-6-12-22(19)31/h6,10,12,16-17,20-21,23,27,31H,3-5,7-9,11,13-15H2,1-2H3,(H,28,33)(H,29,32)/t16-,20+,21-,23-/m0/s1
InChIKeyPDXPGFKIBOLVGG-HXGJMTJLSA-N
MW470.61 g/mol
LogP2.16
Rot. Bonds7

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (PubChem CID 170901921) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
PubChem CID170901921
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1
InChIInChI=1S/C26H38N4O4/c1-16(27-2)24(32)29-23(17-8-4-3-5-9-17)26(34)30-15-7-11-21(30)25(33)28-20-14-13-19-18(20)10-6-12-22(19)31/h6,10,12,16-17,20-21,23,27,31H,3-5,7-9,11,13-15H2,1-2H3,(H,28,33)(H,29,32)/t16-,20+,21-,23-/m0/s1
InChIKeyPDXPGFKIBOLVGG-HXGJMTJLSA-N
XLogP2.16
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (CID 170901921) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is PDXPGFKIBOLVGG-HXGJMTJLSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-16(27-2)24(32)29-23(17-8-4-3-5-9-17)26(34)30-15-7-11-21(30)25(33)28-20-14-13-19-18(20)10-6-12-22(19)31/h6,10,12,16-17,20-21,23,27,31H,3-5,7-9,11,13-15H2,1-2H3,(H,28,33)(H,29,32)/t16-,20+,21-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170901921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).