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

C37H57N11O7 — CID 53377711

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

2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine (PubChem CID 53377711) has the molecular formula C37H57N11O7 and a molecular weight of 767.93 g/mol. Its IUPAC name is 2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-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)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
• PubChem CID: 53377711
• Molecular Formula: C37H57N11O7
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.44
• IUPAC Name: 2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-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](CCCN)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C37H57N11O7/c1-4-20(2)29-34(53)44-26(13-8-16-41-37(39)40)31(50)43-25(12-7-15-38)32(51)45-27(18-22-19-42-24-11-6-5-10-23(22)24)36(55)48-17-9-14-28(48)33(52)47-30(21(3)49)35(54)46-29/h5-6,10-11,19-21,25-30,42,49H,4,7-9,12-18,38H2,1-3H3,(H,43,50)(H,44,53)(H,45,51)(H,46,54)(H,47,52)(H4,39,40,41)/t20-,21+,25-,26+,27-,28+,29-,30-/m0/s1
• InChIKey: DQLQPMTWRXHVQN-CWGDUBPPSA-N
• XLogP: -1.64
• TPSA: 292.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	-1.64
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-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-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)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine (CID 53377711) is 2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-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)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-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)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-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](CCCN)NC(=O)[C@@H](CCCN=C(N)N)NC1=O.

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

The InChIKey is DQLQPMTWRXHVQN-CWGDUBPPSA-N. The full InChI is InChI=1S/C37H57N11O7/c1-4-20(2)29-34(53)44-26(13-8-16-41-37(39)40)31(50)43-25(12-7-15-38)32(51)45-27(18-22-19-42-24-11-6-5-10-23(22)24)36(55)48-17-9-14-28(48)33(52)47-30(21(3)49)35(54)46-29/h5-6,10-11,19-21,25-30,42,49H,4,7-9,12-18,38H2,1-3H3,(H,43,50)(H,44,53)(H,45,51)(H,46,54)(H,47,52)(H4,39,40,41)/t20-,21+,25-,26+,27-,28+,29-,30-/m0/s1.

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

2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine has a molecular weight of 767.93 g/mol, XLogP of -1.64, 12 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine is sourced from PubChem (CID 53377711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).