2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine

C42H65N13O7 — CID 53378665

About 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine

2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine (PubChem CID 53378665) has the molecular formula C42H65N13O7 and a molecular weight of 864.07 g/mol. Its IUPAC name is 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
• PubChem CID: 53378665
• Molecular Formula: C42H65N13O7
• Molecular Weight: 864.07 g/mol
• Exact Mass: 863.51
• IUPAC Name: 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNCC2=NCCCN2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C42H65N13O7/c1-4-24(2)34-39(60)51-30(14-8-17-48-42(43)44)36(57)50-29(13-7-16-45-23-33-46-18-10-19-47-33)37(58)52-31(21-26-22-49-28-12-6-5-11-27(26)28)41(62)55-20-9-15-32(55)38(59)54-35(25(3)56)40(61)53-34/h5-6,11-12,22,24-25,29-32,34-35,45,49,56H,4,7-10,13-21,23H2,1-3H3,(H,46,47)(H,50,57)(H,51,60)(H,52,58)(H,53,61)(H,54,59)(H4,43,44,48)/t24-,25+,29-,30+,31-,32+,34-,35-/m0/s1
• InChIKey: XTINQXSJNGVBJN-JFCYIXFLSA-N
• XLogP: -1.62
• TPSA: 302.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.07
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine (CID 53378665) is 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNCC2=NCCCN2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

The InChIKey is XTINQXSJNGVBJN-JFCYIXFLSA-N. The full InChI is InChI=1S/C42H65N13O7/c1-4-24(2)34-39(60)51-30(14-8-17-48-42(43)44)36(57)50-29(13-7-16-45-23-33-46-18-10-19-47-33)37(58)52-31(21-26-22-49-28-12-6-5-11-27(26)28)41(62)55-20-9-15-32(55)38(59)54-35(25(3)56)40(61)53-34/h5-6,11-12,22,24-25,29-32,34-35,45,49,56H,4,7-10,13-21,23H2,1-3H3,(H,46,47)(H,50,57)(H,51,60)(H,52,58)(H,53,61)(H,54,59)(H4,43,44,48)/t24-,25+,29-,30+,31-,32+,34-,35-/m0/s1.

What are the key properties of 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine has a molecular weight of 864.07 g/mol, XLogP of -1.62, 15 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine is sourced from PubChem (CID 53378665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).