(6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid

C27H40N4O7 — CID 134136572

IUPAC(6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid
SMILESC[C@@]1(NCCCc2ccccc2)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C27H40N4O7/c1-27(29-13-7-11-20-9-3-2-4-10-20)19-38-16-6-5-15-37-18-21(25(34)35)30-24(33)22-12-8-14-31(22)23(32)17-28-26(27)36/h2-4,9-10,21-22,29H,5-8,11-19H2,1H3,(H,28,36)(H,30,33)(H,34,35)/t21-,22-,27+/m0/s1
InChIKeyYDHKTVASVDHLJV-BCQCSXDESA-N
MW532.64 g/mol
LogP0.47
Rot. Bonds6

About (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid

(6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid (PubChem CID 134136572) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid.

Molecular Properties

Compound Name(6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid
PubChem CID134136572
Molecular FormulaC27H40N4O7
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Name(6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid
SMILESC[C@@]1(NCCCc2ccccc2)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C27H40N4O7/c1-27(29-13-7-11-20-9-3-2-4-10-20)19-38-16-6-5-15-37-18-21(25(34)35)30-24(33)22-12-8-14-31(22)23(32)17-28-26(27)36/h2-4,9-10,21-22,29H,5-8,11-19H2,1H3,(H,28,36)(H,30,33)(H,34,35)/t21-,22-,27+/m0/s1
InChIKeyYDHKTVASVDHLJV-BCQCSXDESA-N
XLogP0.47
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
The IUPAC name of (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid (CID 134136572) is (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid.
What is the SMILES notation for (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
The canonical SMILES for (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid is C[C@@]1(NCCCc2ccccc2)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O.
What is the InChIKey of (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
The InChIKey is YDHKTVASVDHLJV-BCQCSXDESA-N. The full InChI is InChI=1S/C27H40N4O7/c1-27(29-13-7-11-20-9-3-2-4-10-20)19-38-16-6-5-15-37-18-21(25(34)35)30-24(33)22-12-8-14-31(22)23(32)17-28-26(27)36/h2-4,9-10,21-22,29H,5-8,11-19H2,1H3,(H,28,36)(H,30,33)(H,34,35)/t21-,22-,27+/m0/s1.
What are the key properties of (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
(6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid is sourced from PubChem (CID 134136572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).