(3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C28H45N5O8 — CID 122382624

About (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 122382624) has the molecular formula C28H45N5O8 and a molecular weight of 579.70 g/mol. Its IUPAC name is (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• PubChem CID: 122382624
• Molecular Formula: C28H45N5O8
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.33
• IUPAC Name: (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H]2CO2)OC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C28H45N5O8/c1-8-16(4)22-27(38)32(7)23(15(2)3)28(39)31(6)17(5)24(35)29-13-21(34)41-20(12-18-14-40-18)26(37)33-11-9-10-19(33)25(36)30-22/h15-20,22-23H,8-14H2,1-7H3,(H,29,35)(H,30,36)/t16-,17-,18-,19-,20+,22-,23-/m0/s1
• InChIKey: XRYVZWZTTSERCM-MTMZYOSNSA-N
• XLogP: -0.33
• TPSA: 157.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The IUPAC name of (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 122382624) is (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H]2CO2)OC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The InChIKey is XRYVZWZTTSERCM-MTMZYOSNSA-N. The full InChI is InChI=1S/C28H45N5O8/c1-8-16(4)22-27(38)32(7)23(15(2)3)28(39)31(6)17(5)24(35)29-13-21(34)41-20(12-18-14-40-18)26(37)33-11-9-10-19(33)25(36)30-22/h15-20,22-23H,8-14H2,1-7H3,(H,29,35)(H,30,36)/t16-,17-,18-,19-,20+,22-,23-/m0/s1.

What are the key properties of (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

(3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 579.70 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,15S,18S)-15-[(2S)-butan-2-yl]-9,10,13-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 122382624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).