(2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide

About (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide

(2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide (PubChem CID 161175534) has the molecular formula C37H56N6O6 and a molecular weight of 680.89 g/mol. Its IUPAC name is (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide.

Molecular Properties

Compound Name	(2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide
PubChem CID	161175534
Molecular Formula	C37H56N6O6
Molecular Weight	680.89 g/mol
Exact Mass	680.43
IUPAC Name	(2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide
SMILES	CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2[C@@H](C(=O)NC(C)(C)C)[C@@H]2[C@@H](CC(C)C)N2C(=O)[C@H](Cc2ccccc2)NC(=O)CCC1=O
InChI	InChI=1S/C37H56N6O6/c1-22(2)18-25-29(44)15-16-30(45)40-26(20-24-12-9-8-10-13-24)36(49)43-28(19-23(3)4)32(43)33(35(48)41-37(5,6)7)42-17-11-14-27(42)34(47)38-21-31(46)39-25/h8-10,12-13,22-23,25-28,32-33H,11,14-21H2,1-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t25-,26-,27-,28+,32-,33+,43?/m0/s1
InChIKey	VLYUEOYJORNVIY-GOEDYWPYSA-N
XLogP	2.10
TPSA	156.79 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide?

The IUPAC name of (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide (CID 161175534) is (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide?

The canonical SMILES for (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2[C@@H](C(=O)NC(C)(C)C)[C@@H]2[C@@H](CC(C)C)N2C(=O)[C@H](Cc2ccccc2)NC(=O)CCC1=O.

What is the InChIKey of (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide?

The InChIKey is VLYUEOYJORNVIY-GOEDYWPYSA-N. The full InChI is InChI=1S/C37H56N6O6/c1-22(2)18-25-29(44)15-16-30(45)40-26(20-24-12-9-8-10-13-24)36(49)43-28(19-23(3)4)32(43)33(35(48)41-37(5,6)7)42-17-11-14-27(42)34(47)38-21-31(46)39-25/h8-10,12-13,22-23,25-28,32-33H,11,14-21H2,1-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t25-,26-,27-,28+,32-,33+,43?/m0/s1.

What are the key properties of (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide?

(2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide has a molecular weight of 680.89 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide is sourced from PubChem (CID 161175534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).