(6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone

C30H43N5O7 — CID 131947324

About (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone

(6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone (PubChem CID 131947324) has the molecular formula C30H43N5O7 and a molecular weight of 585.70 g/mol. Its IUPAC name is (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone.

Molecular Properties

• Compound Name: (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
• PubChem CID: 131947324
• Molecular Formula: C30H43N5O7
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.32
• IUPAC Name: (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC(CO)CC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C30H43N5O7/c1-18(2)26-30(41)35-12-4-5-24(35)28(39)31-19(3)27(38)32-23(29(40)34-13-10-21(16-36)11-14-34)15-20-6-8-22(9-7-20)42-17-25(37)33-26/h6-9,18-19,21,23-24,26,36H,4-5,10-17H2,1-3H3,(H,31,39)(H,32,38)(H,33,37)/t19-,23-,24+,26-/m0/s1
• InChIKey: UWFJRCMSNXKDGN-VSTDWJMWSA-N
• XLogP: -0.03
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

The IUPAC name of (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone (CID 131947324) is (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone.

What is the SMILES notation for (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

The canonical SMILES for (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone is CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC(CO)CC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

The InChIKey is UWFJRCMSNXKDGN-VSTDWJMWSA-N. The full InChI is InChI=1S/C30H43N5O7/c1-18(2)26-30(41)35-12-4-5-24(35)28(39)31-19(3)27(38)32-23(29(40)34-13-10-21(16-36)11-14-34)15-20-6-8-22(9-7-20)42-17-25(37)33-26/h6-9,18-19,21,23-24,26,36H,4-5,10-17H2,1-3H3,(H,31,39)(H,32,38)(H,33,37)/t19-,23-,24+,26-/m0/s1.

What are the key properties of (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

(6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone has a molecular weight of 585.70 g/mol, XLogP of -0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone is sourced from PubChem (CID 131947324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).