2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine

C31H45N7O5 — CID 163114525

IUPAC2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine
SMILESCC(C)CCCC1CC(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O1
InChIInChI=1S/C31H45N7O5/c1-19(2)8-5-10-22-18-27(39)36-25(17-21-16-20-9-3-4-11-23(20)35-21)29(41)38-15-7-13-26(38)28(40)37-24(30(42)43-22)12-6-14-34-31(32)33/h3-4,9,11,16,19,22,24-26,35H,5-8,10,12-15,17-18H2,1-2H3,(H,36,39)(H,37,40)(H4,32,33,34)/t22?,24-,25+,26-/m0/s1
InChIKeyVOUMHEHEPMZAID-NMFYBGDVSA-N
MW595.75 g/mol
LogP1.87
Rot. Bonds10

About 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine

2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine (PubChem CID 163114525) has the molecular formula C31H45N7O5 and a molecular weight of 595.75 g/mol. Its IUPAC name is 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine
PubChem CID163114525
Molecular FormulaC31H45N7O5
Molecular Weight595.75 g/mol
Exact Mass595.35
IUPAC Name2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine
SMILESCC(C)CCCC1CC(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O1
InChIInChI=1S/C31H45N7O5/c1-19(2)8-5-10-22-18-27(39)36-25(17-21-16-20-9-3-4-11-23(20)35-21)29(41)38-15-7-13-26(38)28(40)37-24(30(42)43-22)12-6-14-34-31(32)33/h3-4,9,11,16,19,22,24-26,35H,5-8,10,12-15,17-18H2,1-2H3,(H,36,39)(H,37,40)(H4,32,33,34)/t22?,24-,25+,26-/m0/s1
InChIKeyVOUMHEHEPMZAID-NMFYBGDVSA-N
XLogP1.87
TPSA185.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine (CID 163114525) is 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine is CC(C)CCCC1CC(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O1.
What is the InChIKey of 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine?
The InChIKey is VOUMHEHEPMZAID-NMFYBGDVSA-N. The full InChI is InChI=1S/C31H45N7O5/c1-19(2)8-5-10-22-18-27(39)36-25(17-21-16-20-9-3-4-11-23(20)35-21)29(41)38-15-7-13-26(38)28(40)37-24(30(42)43-22)12-6-14-34-31(32)33/h3-4,9,11,16,19,22,24-26,35H,5-8,10,12-15,17-18H2,1-2H3,(H,36,39)(H,37,40)(H4,32,33,34)/t22?,24-,25+,26-/m0/s1.
What are the key properties of 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine?
2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine has a molecular weight of 595.75 g/mol, XLogP of 1.87, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,10S,13S)-3-(1H-indol-2-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine is sourced from PubChem (CID 163114525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).