(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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 10482713

About (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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 10482713) has the molecular formula C27H45N5O7 and a molecular weight of 551.69 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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: 10482713
• Molecular Formula: C27H45N5O7
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.33
• IUPAC Name: (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C27H45N5O7/c1-9-16(4)21-26(37)31(8)22(15(2)3)27(38)30(7)17(5)23(34)28-13-12-20(33)39-18(6)25(36)32-14-10-11-19(32)24(35)29-21/h15-19,21-22H,9-14H2,1-8H3,(H,28,34)(H,29,35)/t16-,17-,18+,19-,21-,22-/m0/s1
• InChIKey: URHGAJXNFCHPRB-XVLZDAOXSA-N
• XLogP: 0.29
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 10482713) is (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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 URHGAJXNFCHPRB-XVLZDAOXSA-N. The full InChI is InChI=1S/C27H45N5O7/c1-9-16(4)21-26(37)31(8)22(15(2)3)27(38)30(7)17(5)23(34)28-13-12-20(33)39-18(6)25(36)32-14-10-11-19(32)24(35)29-21/h15-19,21-22H,9-14H2,1-8H3,(H,28,34)(H,29,35)/t16-,17-,18+,19-,21-,22-/m0/s1.

What are the key properties of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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 0.29, 3 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)-16-[(2S)-butan-2-yl]-3,10,11,14-tetramethyl-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 10482713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).