N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide

C34H49N7O3 — CID 129043912

About N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide

N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide (PubChem CID 129043912) has the molecular formula C34H49N7O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide
• PubChem CID: 129043912
• Molecular Formula: C34H49N7O3
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.39
• IUPAC Name: N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)c1cncccnc(C)[nH]1)C1CCCCC1
• InChI: InChI=1S/C34H49N7O3/c1-25(35-3)32(42)39-31(28-16-8-5-9-17-28)34(44)41-22-11-18-29(41)24-40(21-10-15-27-13-6-4-7-14-27)33(43)30-23-36-19-12-20-37-26(2)38-30/h4,6-7,12-14,19-20,23,25,28-29,31,35H,5,8-11,15-18,21-22,24H2,1-3H3,(H,37,38)(H,39,42)/b20-12-,30-23-,36-19-/t25-,29-,31-/m0/s1
• InChIKey: DGFLGYWKYTVECJ-HLYGLTPTSA-N
• XLogP: 3.98
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide?

The IUPAC name of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide (CID 129043912) is N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide.

What is the SMILES notation for N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide?

The canonical SMILES for N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)c1cncccnc(C)[nH]1)C1CCCCC1.

What is the InChIKey of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide?

The InChIKey is DGFLGYWKYTVECJ-HLYGLTPTSA-N. The full InChI is InChI=1S/C34H49N7O3/c1-25(35-3)32(42)39-31(28-16-8-5-9-17-28)34(44)41-22-11-18-29(41)24-40(21-10-15-27-13-6-4-7-14-27)33(43)30-23-36-19-12-20-37-26(2)38-30/h4,6-7,12-14,19-20,23,25,28-29,31,35H,5,8-11,15-18,21-22,24H2,1-3H3,(H,37,38)(H,39,42)/b20-12-,30-23-,36-19-/t25-,29-,31-/m0/s1.

What are the key properties of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide?

N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide has a molecular weight of 603.81 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-methyl-N-(3-phenylpropyl)-3H-1,3,6-triazonine-4-carboxamide is sourced from PubChem (CID 129043912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).