(6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide

C31H44N4O4 — CID 138657090

About (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide

(6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide (PubChem CID 138657090) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide.

Molecular Properties

• Compound Name: (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide
• PubChem CID: 138657090
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC3CC3C2CC1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C31H44N4O4/c1-18(32-2)29(36)34-28(19-8-4-3-5-9-19)31(38)35-17-21-14-20-15-23(20)24(21)16-26(35)30(37)33-25-12-13-39-27-11-7-6-10-22(25)27/h6-7,10-11,18-21,23-26,28,32H,3-5,8-9,12-17H2,1-2H3,(H,33,37)(H,34,36)/t18-,20?,21+,23?,24?,25+,26?,28-/m0/s1
• InChIKey: YLPLUNQPGUBPIE-VITUGEPSSA-N
• XLogP: 3.17
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide?

The IUPAC name of (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide (CID 138657090) is (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide.

What is the SMILES notation for (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide?

The canonical SMILES for (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC3CC3C2CC1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.

What is the InChIKey of (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide?

The InChIKey is YLPLUNQPGUBPIE-VITUGEPSSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-18(32-2)29(36)34-28(19-8-4-3-5-9-19)31(38)35-17-21-14-20-15-23(20)24(21)16-26(35)30(37)33-25-12-13-39-27-11-7-6-10-22(25)27/h6-7,10-11,18-21,23-26,28,32H,3-5,8-9,12-17H2,1-2H3,(H,33,37)(H,34,36)/t18-,20?,21+,23?,24?,25+,26?,28-/m0/s1.

What are the key properties of (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide?

(6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide is sourced from PubChem (CID 138657090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).