(5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone

C37H48N8O7 — CID 90663448

IUPAC(5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCC[C@H](NC1=O)C2=O
InChIInChI=1S/C37H48N8O7/c1-22(46)32-36(51)42-28-15-9-17-45(37(28)52)21-31(47)40-29(18-23-10-3-2-4-11-23)34(49)43-30(19-24-20-39-26-13-6-5-12-25(24)26)35(50)41-27(33(48)44-32)14-7-8-16-38/h2-6,10-13,20,22,27-30,32,39,46H,7-9,14-19,21,38H2,1H3,(H,40,47)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t22-,27+,28+,29+,30+,32+/m1/s1
InChIKeyMJGPBAKZBMXDRI-SOOLVBHGSA-N
MW716.84 g/mol
LogP-0.48
Rot. Bonds9

About (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone

(5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone (PubChem CID 90663448) has the molecular formula C37H48N8O7 and a molecular weight of 716.84 g/mol. Its IUPAC name is (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone.

Molecular Properties

Compound Name(5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone
PubChem CID90663448
Molecular FormulaC37H48N8O7
Molecular Weight716.84 g/mol
Exact Mass716.36
IUPAC Name(5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCC[C@H](NC1=O)C2=O
InChIInChI=1S/C37H48N8O7/c1-22(46)32-36(51)42-28-15-9-17-45(37(28)52)21-31(47)40-29(18-23-10-3-2-4-11-23)34(49)43-30(19-24-20-39-26-13-6-5-12-25(24)26)35(50)41-27(33(48)44-32)14-7-8-16-38/h2-6,10-13,20,22,27-30,32,39,46H,7-9,14-19,21,38H2,1H3,(H,40,47)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t22-,27+,28+,29+,30+,32+/m1/s1
InChIKeyMJGPBAKZBMXDRI-SOOLVBHGSA-N
XLogP-0.48
TPSA227.85 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 5-0.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone?
The IUPAC name of (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone (CID 90663448) is (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone.
What is the SMILES notation for (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone?
The canonical SMILES for (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCC[C@H](NC1=O)C2=O.
What is the InChIKey of (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone?
The InChIKey is MJGPBAKZBMXDRI-SOOLVBHGSA-N. The full InChI is InChI=1S/C37H48N8O7/c1-22(46)32-36(51)42-28-15-9-17-45(37(28)52)21-31(47)40-29(18-23-10-3-2-4-11-23)34(49)43-30(19-24-20-39-26-13-6-5-12-25(24)26)35(50)41-27(33(48)44-32)14-7-8-16-38/h2-6,10-13,20,22,27-30,32,39,46H,7-9,14-19,21,38H2,1H3,(H,40,47)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t22-,27+,28+,29+,30+,32+/m1/s1.
What are the key properties of (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone?
(5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone has a molecular weight of 716.84 g/mol, XLogP of -0.48, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,11S,14S,17S)-11-(4-aminobutyl)-5-benzyl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[15.3.1]henicosane-3,6,9,12,15,21-hexone is sourced from PubChem (CID 90663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).