2-[3-[(3S,6R,9S,12R,15S)-3-(2-aminoethyl)-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

C44H61N11O6 — CID 10533536

About 2-[3-[(3S,6R,9S,12R,15S)-3-(2-aminoethyl)-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-(2-aminoethyl)-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 10533536) has the molecular formula C44H61N11O6 and a molecular weight of 840.04 g/mol. Its IUPAC name is 2-[3-[(3S,6R,9S,12R,15S)-3-(2-aminoethyl)-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-(2-aminoethyl)-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: 10533536
• Molecular Formula: C44H61N11O6
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.48
• IUPAC Name: 2-[3-[(3S,6R,9S,12R,15S)-3-(2-aminoethyl)-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: NCC[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/C44H61N11O6/c45-20-19-37-43(61)54-22-10-18-36(54)40(58)53-34(24-28-13-5-2-6-14-28)38(56)52-35(25-29-26-50-32-16-8-7-15-30(29)32)39(57)51-33(17-9-21-49-44(47)48)42(60)55(37)41(59)31(46)23-27-11-3-1-4-12-27/h1,3-4,7-8,11-12,15-16,26,28,31,33-37,50H,2,5-6,9-10,13-14,17-25,45-46H2,(H,51,57)(H,52,56)(H,53,58)(H4,47,48,49)/t31-,33+,34+,35-,36-,37-/m0/s1
• InChIKey: UEVOIWZFKYGADU-HDOMCSBLSA-N
• XLogP: 0.84
• TPSA: 277.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	0.84
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-(2-aminoethyl)-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-(2-aminoethyl)-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 10533536) is 2-[3-[(3S,6R,9S,12R,15S)-3-(2-aminoethyl)-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-(2-aminoethyl)-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-(2-aminoethyl)-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 NCC[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-(2-aminoethyl)-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 UEVOIWZFKYGADU-HDOMCSBLSA-N. The full InChI is InChI=1S/C44H61N11O6/c45-20-19-37-43(61)54-22-10-18-36(54)40(58)53-34(24-28-13-5-2-6-14-28)38(56)52-35(25-29-26-50-32-16-8-7-15-30(29)32)39(57)51-33(17-9-21-49-44(47)48)42(60)55(37)41(59)31(46)23-27-11-3-1-4-12-27/h1,3-4,7-8,11-12,15-16,26,28,31,33-37,50H,2,5-6,9-10,13-14,17-25,45-46H2,(H,51,57)(H,52,56)(H,53,58)(H4,47,48,49)/t31-,33+,34+,35-,36-,37-/m0/s1.

What are the key properties of 2-[3-[(3S,6R,9S,12R,15S)-3-(2-aminoethyl)-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-(2-aminoethyl)-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 840.04 g/mol, XLogP of 0.84, 13 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-(2-aminoethyl)-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 10533536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).