(3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C27H45N5O7 — CID 44575684

About (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 44575684) has the molecular formula C27H45N5O7 and a molecular weight of 551.69 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

• Compound Name: (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• PubChem CID: 44575684
• Molecular Formula: C27H45N5O7
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.33
• IUPAC Name: (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES: CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C27H45N5O7/c1-8-18-24(35)30-22(16(4)5)27(38)31(7)17(6)23(34)28-12-11-21(33)39-20(14-15(2)3)26(37)32-13-9-10-19(32)25(36)29-18/h15-20,22H,8-14H2,1-7H3,(H,28,34)(H,29,36)(H,30,35)/t17-,18-,19-,20+,22-/m0/s1
• InChIKey: DXGREKPJNZCYLD-UERWRGBPSA-N
• XLogP: 0.34
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The IUPAC name of (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 44575684) is (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

What is the SMILES notation for (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The canonical SMILES for (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The InChIKey is DXGREKPJNZCYLD-UERWRGBPSA-N. The full InChI is InChI=1S/C27H45N5O7/c1-8-18-24(35)30-22(16(4)5)27(38)31(7)17(6)23(34)28-12-11-21(33)39-20(14-15(2)3)26(37)32-13-9-10-19(32)25(36)29-18/h15-20,22H,8-14H2,1-7H3,(H,28,34)(H,29,36)(H,30,35)/t17-,18-,19-,20+,22-/m0/s1.

What are the key properties of (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

(3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 551.69 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 44575684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).