(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide

C53H75N9O9 — CID 167163362

About (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide (PubChem CID 167163362) has the molecular formula C53H75N9O9 and a molecular weight of 982.24 g/mol. Its IUPAC name is (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167163362
• Molecular Formula: C53H75N9O9
• Molecular Weight: 982.24 g/mol
• Exact Mass: 981.57
• IUPAC Name: (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCOc2c(C(=O)Nc3cccc4c3OCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cccc21)C1CCCCC1
• InChI: InChI=1S/C53H75N9O9/c1-31(54-3)47(63)59-43(33-15-7-5-8-16-33)52(68)61-27-13-23-41(61)50(66)56-38-25-29-70-45-35(38)19-11-21-37(45)49(65)58-40-22-12-20-36-39(26-30-71-46(36)40)57-51(67)42-24-14-28-62(42)53(69)44(34-17-9-6-10-18-34)60-48(64)32(2)55-4/h11-12,19-22,31-34,38-39,41-44,54-55H,5-10,13-18,23-30H2,1-4H3,(H,56,66)(H,57,67)(H,58,65)(H,59,63)(H,60,64)/t31-,32-,38+,39+,41-,42-,43?,44-/m0/s1
• InChIKey: QNMISMFAAFTLHN-UYUCXMKXSA-N
• XLogP: 4.15
• TPSA: 228.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.24
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide (CID 167163362) is (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCOc2c(C(=O)Nc3cccc4c3OCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cccc21)C1CCCCC1.

What is the InChIKey of (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is QNMISMFAAFTLHN-UYUCXMKXSA-N. The full InChI is InChI=1S/C53H75N9O9/c1-31(54-3)47(63)59-43(33-15-7-5-8-16-33)52(68)61-27-13-23-41(61)50(66)56-38-25-29-70-45-35(38)19-11-21-37(45)49(65)58-40-22-12-20-36-39(26-30-71-46(36)40)57-51(67)42-24-14-28-62(42)53(69)44(34-17-9-6-10-18-34)60-48(64)32(2)55-4/h11-12,19-22,31-34,38-39,41-44,54-55H,5-10,13-18,23-30H2,1-4H3,(H,56,66)(H,57,67)(H,58,65)(H,59,63)(H,60,64)/t31-,32-,38+,39+,41-,42-,43?,44-/m0/s1.

What are the key properties of (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 982.24 g/mol, XLogP of 4.15, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-8-[[(4R)-4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydro-2H-chromen-8-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167163362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).