(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C28H42N4O3 — CID 11329163

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C
InChIInChI=1S/C28H42N4O3/c1-19(31(2)3)26(33)30-25(21-12-5-4-6-13-21)28(35)32-18-10-17-24(32)27(34)29-23-16-9-14-20-11-7-8-15-22(20)23/h7-8,11,15,19,21,23-25H,4-6,9-10,12-14,16-18H2,1-3H3,(H,29,34)(H,30,33)/t19-,23+,24-,25-/m0/s1
InChIKeyPMBQJHSGBORKGP-CTZQYXLCSA-N
MW482.67 g/mol
LogP3.19
Rot. Bonds7

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 11329163) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
PubChem CID11329163
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C
InChIInChI=1S/C28H42N4O3/c1-19(31(2)3)26(33)30-25(21-12-5-4-6-13-21)28(35)32-18-10-17-24(32)27(34)29-23-16-9-14-20-11-7-8-15-22(20)23/h7-8,11,15,19,21,23-25H,4-6,9-10,12-14,16-18H2,1-3H3,(H,29,34)(H,30,33)/t19-,23+,24-,25-/m0/s1
InChIKeyPMBQJHSGBORKGP-CTZQYXLCSA-N
XLogP3.19
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-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-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 11329163) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is PMBQJHSGBORKGP-CTZQYXLCSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-19(31(2)3)26(33)30-25(21-12-5-4-6-13-21)28(35)32-18-10-17-24(32)27(34)29-23-16-9-14-20-11-7-8-15-22(20)23/h7-8,11,15,19,21,23-25H,4-6,9-10,12-14,16-18H2,1-3H3,(H,29,34)(H,30,33)/t19-,23+,24-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(dimethylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11329163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).