(9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C27H43N3O4 — CID 155994120

About (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 155994120) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

• Compound Name: (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
• PubChem CID: 155994120
• Molecular Formula: C27H43N3O4
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.33
• IUPAC Name: (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
• SMILES: CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1OC)CC2
• InChI: InChI=1S/C27H43N3O4/c1-4-21(2)24-25(31)28-15-9-19-34-18-8-7-12-27(26(32)29-24)13-16-30(17-14-27)20-22-10-5-6-11-23(22)33-3/h5-6,10-11,21,24H,4,7-9,12-20H2,1-3H3,(H,28,31)(H,29,32)/t21-,24-/m0/s1
• InChIKey: SKRPNIRWJQKAMS-URXFXBBRSA-N
• XLogP: 3.52
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?

The IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 155994120) is (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

What is the SMILES notation for (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?

The canonical SMILES for (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1OC)CC2.

What is the InChIKey of (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?

The InChIKey is SKRPNIRWJQKAMS-URXFXBBRSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-4-21(2)24-25(31)28-15-9-19-34-18-8-7-12-27(26(32)29-24)13-16-30(17-14-27)20-22-10-5-6-11-23(22)33-3/h5-6,10-11,21,24H,4,7-9,12-20H2,1-3H3,(H,28,31)(H,29,32)/t21-,24-/m0/s1.

What are the key properties of (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?

(9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 473.66 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 155994120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).