2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine

C39H59N13O7 — CID 53355721

About 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine

2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine (PubChem CID 53355721) has the molecular formula C39H59N13O7 and a molecular weight of 821.98 g/mol. Its IUPAC name is 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine
• PubChem CID: 53355721
• Molecular Formula: C39H59N13O7
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.47
• IUPAC Name: 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C39H59N13O7/c1-3-21(2)30-34(56)48-26(12-7-16-45-39(42)43)32(54)47-25(11-6-15-44-38(40)41)33(55)49-27(19-22-20-46-24-10-5-4-9-23(22)24)36(58)51-17-8-13-28(51)37(59)52-18-14-29(53)31(52)35(57)50-30/h4-5,9-10,20-21,25-31,46,53H,3,6-8,11-19H2,1-2H3,(H,47,54)(H,48,56)(H,49,55)(H,50,57)(H4,40,41,44)(H4,42,43,45)/t21-,25-,26+,27-,28+,29-,30-,31-/m0/s1
• InChIKey: QZGWYDMJHWSTNT-RXDPHCQISA-N
• XLogP: -2.23
• TPSA: 321.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	10
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-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine (CID 53355721) is 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine?

The InChIKey is QZGWYDMJHWSTNT-RXDPHCQISA-N. The full InChI is InChI=1S/C39H59N13O7/c1-3-21(2)30-34(56)48-26(12-7-16-45-39(42)43)32(54)47-25(11-6-15-44-38(40)41)33(55)49-27(19-22-20-46-24-10-5-4-9-23(22)24)36(58)51-17-8-13-28(51)37(59)52-18-14-29(53)31(52)35(57)50-30/h4-5,9-10,20-21,25-31,46,53H,3,6-8,11-19H2,1-2H3,(H,47,54)(H,48,56)(H,49,55)(H,50,57)(H4,40,41,44)(H4,42,43,45)/t21-,25-,26+,27-,28+,29-,30-,31-/m0/s1.

What are the key properties of 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine?

2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine has a molecular weight of 821.98 g/mol, XLogP of -2.23, 12 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine is sourced from PubChem (CID 53355721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).