(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

C30H43N7O5 — CID 135101577

About (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (PubChem CID 135101577) has the molecular formula C30H43N7O5 and a molecular weight of 581.72 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
• PubChem CID: 135101577
• Molecular Formula: C30H43N7O5
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.33
• IUPAC Name: (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)CCc2ccnn2C)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C30H43N7O5/c1-20(2)27-30(42)35(4)19-25(38)33-24(18-22-10-7-6-8-11-22)29(41)31-15-9-17-37(21(3)28(40)34-27)26(39)13-12-23-14-16-32-36(23)5/h6-8,10-11,14,16,20-21,24,27H,9,12-13,15,17-19H2,1-5H3,(H,31,41)(H,33,38)(H,34,40)/t21-,24+,27+/m1/s1
• InChIKey: FYCURYIBYNPHEF-QURRFSBHSA-N
• XLogP: 0.42
• TPSA: 145.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (CID 135101577) is (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is CC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)CCc2ccnn2C)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

The InChIKey is FYCURYIBYNPHEF-QURRFSBHSA-N. The full InChI is InChI=1S/C30H43N7O5/c1-20(2)27-30(42)35(4)19-25(38)33-24(18-22-10-7-6-8-11-22)29(41)31-15-9-17-37(21(3)28(40)34-27)26(39)13-12-23-14-16-32-36(23)5/h6-8,10-11,14,16,20-21,24,27H,9,12-13,15,17-19H2,1-5H3,(H,31,41)(H,33,38)(H,34,40)/t21-,24+,27+/m1/s1.

What are the key properties of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone has a molecular weight of 581.72 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135101577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).