(3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione

C27H42N4O3 — CID 56926783

IUPAC(3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione
SMILESCC[C@H](C)[C@@H]1NCCCC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C27H42N4O3/c1-5-20(2)24-27(34)31(4)21(3)25(32)30-23(19-22-15-11-10-12-16-22)26(33)29-18-14-9-7-6-8-13-17-28-24/h7,9-12,15-16,20-21,23-24,28H,5-6,8,13-14,17-19H2,1-4H3,(H,29,33)(H,30,32)/b9-7+/t20-,21+,23+,24-/m0/s1
InChIKeyIBAKCVVTOJIOEN-ZIXQQCMUSA-N
MW470.66 g/mol
LogP2.81
Rot. Bonds4

About (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione

(3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione (PubChem CID 56926783) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione.

Molecular Properties

Compound Name(3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione
PubChem CID56926783
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name(3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione
SMILESCC[C@H](C)[C@@H]1NCCCC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C27H42N4O3/c1-5-20(2)24-27(34)31(4)21(3)25(32)30-23(19-22-15-11-10-12-16-22)26(33)29-18-14-9-7-6-8-13-17-28-24/h7,9-12,15-16,20-21,23-24,28H,5-6,8,13-14,17-19H2,1-4H3,(H,29,33)(H,30,32)/b9-7+/t20-,21+,23+,24-/m0/s1
InChIKeyIBAKCVVTOJIOEN-ZIXQQCMUSA-N
XLogP2.81
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione?
The IUPAC name of (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione (CID 56926783) is (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione.
What is the SMILES notation for (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione?
The canonical SMILES for (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione is CC[C@H](C)[C@@H]1NCCCC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione?
The InChIKey is IBAKCVVTOJIOEN-ZIXQQCMUSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-5-20(2)24-27(34)31(4)21(3)25(32)30-23(19-22-15-11-10-12-16-22)26(33)29-18-14-9-7-6-8-13-17-28-24/h7,9-12,15-16,20-21,23-24,28H,5-6,8,13-14,17-19H2,1-4H3,(H,29,33)(H,30,32)/b9-7+/t20-,21+,23+,24-/m0/s1.
What are the key properties of (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione?
(3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione has a molecular weight of 470.66 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione is sourced from PubChem (CID 56926783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).