2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine

C43H59N11O6 — CID 10676909

About 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine

2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine (PubChem CID 10676909) has the molecular formula C43H59N11O6 and a molecular weight of 826.02 g/mol. Its IUPAC name is 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine
• PubChem CID: 10676909
• Molecular Formula: C43H59N11O6
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.46
• IUPAC Name: 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine
• SMILES: NC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1C(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C43H59N11O6/c44-24-36-42(60)53-20-10-18-35(53)39(57)52-33(22-27-13-5-2-6-14-27)37(55)51-34(23-28-25-49-31-16-8-7-15-29(28)31)38(56)50-32(17-9-19-48-43(46)47)41(59)54(36)40(58)30(45)21-26-11-3-1-4-12-26/h1,3-4,7-8,11-12,15-16,25,27,30,32-36,49H,2,5-6,9-10,13-14,17-24,44-45H2,(H,50,56)(H,51,55)(H,52,57)(H4,46,47,48)/t30-,32+,33+,34-,35-,36-/m0/s1
• InChIKey: FCBGIXBRWCMDTQ-RXEIDYDGSA-N
• XLogP: 0.45
• TPSA: 277.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine (CID 10676909) is 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine is NC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1C(=O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine?

The InChIKey is FCBGIXBRWCMDTQ-RXEIDYDGSA-N. The full InChI is InChI=1S/C43H59N11O6/c44-24-36-42(60)53-20-10-18-35(53)39(57)52-33(22-27-13-5-2-6-14-27)37(55)51-34(23-28-25-49-31-16-8-7-15-29(28)31)38(56)50-32(17-9-19-48-43(46)47)41(59)54(36)40(58)30(45)21-26-11-3-1-4-12-26/h1,3-4,7-8,11-12,15-16,25,27,30,32-36,49H,2,5-6,9-10,13-14,17-24,44-45H2,(H,50,56)(H,51,55)(H,52,57)(H4,46,47,48)/t30-,32+,33+,34-,35-,36-/m0/s1.

What are the key properties of 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine?

2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine has a molecular weight of 826.02 g/mol, XLogP of 0.45, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,6R,9S,12R,15S)-3-(aminomethyl)-4-[(2S)-2-amino-3-phenylpropanoyl]-12-(cyclohexylmethyl)-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine is sourced from PubChem (CID 10676909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).