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

C31H46N4O3 — CID 174318697

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

(2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 174318697) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 174318697
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1CC1CCC1)C1CCCCC1
• InChI: InChI=1S/C31H46N4O3/c1-20(32-2)29(36)34-28(22-12-4-3-5-13-22)31(38)35-17-9-16-26(35)30(37)33-27-24(18-21-10-8-11-21)19-23-14-6-7-15-25(23)27/h6-7,14-15,20-22,24,26-28,32H,3-5,8-13,16-19H2,1-2H3,(H,33,37)(H,34,36)/t20-,24+,26-,27+,28-/m0/s1
• InChIKey: HLFPHHRHCLCSTD-OXUQAVOTSA-N
• XLogP: 3.87
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 174318697) is (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1CC1CCC1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is HLFPHHRHCLCSTD-OXUQAVOTSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-20(32-2)29(36)34-28(22-12-4-3-5-13-22)31(38)35-17-9-16-26(35)30(37)33-27-24(18-21-10-8-11-21)19-23-14-6-7-15-25(23)27/h6-7,14-15,20-22,24,26-28,32H,3-5,8-13,16-19H2,1-2H3,(H,33,37)(H,34,36)/t20-,24+,26-,27+,28-/m0/s1.

What are the key properties of (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 522.73 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174318697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).