(3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C32H55N5O7 — CID 11995369

About (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 11995369) has the molecular formula C32H55N5O7 and a molecular weight of 621.82 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-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,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• PubChem CID: 11995369
• Molecular Formula: C32H55N5O7
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.41
• IUPAC Name: (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)CC)N(C)C1=O
• InChI: InChI=1S/C32H55N5O7/c1-11-19(5)25-31(42)36(10)27(20(6)12-2)32(43)35(9)22(8)28(39)33-15-13-24(38)44-23(17-18(3)4)30(41)37-16-14-21(7)26(37)29(40)34-25/h18-23,25-27H,11-17H2,1-10H3,(H,33,39)(H,34,40)/t19?,20?,21-,22-,23+,25-,26-,27-/m0/s1
• InChIKey: AIPPDKJKKDOWTJ-SEKHLGCJSA-N
• XLogP: 1.95
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-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,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 11995369) is (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-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,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-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,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CCC(C)[C@@H]1NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)CC)N(C)C1=O.

What is the InChIKey of (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The InChIKey is AIPPDKJKKDOWTJ-SEKHLGCJSA-N. The full InChI is InChI=1S/C32H55N5O7/c1-11-19(5)25-31(42)36(10)27(20(6)12-2)32(43)35(9)22(8)28(39)33-15-13-24(38)44-23(17-18(3)4)30(41)37-16-14-21(7)26(37)29(40)34-25/h18-23,25-27H,11-17H2,1-10H3,(H,33,39)(H,34,40)/t19?,20?,21-,22-,23+,25-,26-,27-/m0/s1.

What are the key properties of (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

(3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 621.82 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 11995369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).