(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C29H40N6O5 — CID 135113560

About (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135113560) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
• PubChem CID: 135113560
• Molecular Formula: C29H40N6O5
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.31
• IUPAC Name: (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
• SMILES: CC[C@H]1CN(C(=O)c2ccc[nH]2)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C29H40N6O5/c1-5-21-16-35(29(40)22-12-9-13-30-22)17-25(36)31-19(4)26(37)33-23(14-18(2)3)28(39)34-24(27(38)32-21)15-20-10-7-6-8-11-20/h6-13,18-19,21,23-24,30H,5,14-17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)/t19-,21+,23+,24+/m1/s1
• InChIKey: FTRWBGDNXCKWFD-NMTNEYKDSA-N
• XLogP: 1.13
• TPSA: 152.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135113560) is (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is CC[C@H]1CN(C(=O)c2ccc[nH]2)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The InChIKey is FTRWBGDNXCKWFD-NMTNEYKDSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-5-21-16-35(29(40)22-12-9-13-30-22)17-25(36)31-19(4)26(37)33-23(14-18(2)3)28(39)34-24(27(38)32-21)15-20-10-7-6-8-11-20/h6-13,18-19,21,23-24,30H,5,14-17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)/t19-,21+,23+,24+/m1/s1.

What are the key properties of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 552.68 g/mol, XLogP of 1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135113560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).