N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide

C29H35N3O7 — CID 118351190

About N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide

N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 118351190) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
• PubChem CID: 118351190
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
• SMILES: C[C@@H]1[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)OC(C2CC2)C(=O)N1C
• InChI: InChI=1S/C29H35N3O7/c1-16-24(34)21(15-18-9-5-4-6-10-18)30-27(36)23(31-26(35)20-11-7-8-12-22(20)33)17(2)32(3)28(37)25(19-13-14-19)39-29(16)38/h4-12,16-17,19,21,23-25,33-34H,13-15H2,1-3H3,(H,30,36)(H,31,35)/t16-,17-,21+,23+,24+,25?/m1/s1
• InChIKey: RXTZMUIYEZALKS-GKXPKSEOSA-N
• XLogP: 1.40
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

The IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide (CID 118351190) is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide.

What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

The canonical SMILES for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide is C[C@@H]1[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)OC(C2CC2)C(=O)N1C.

What is the InChIKey of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

The InChIKey is RXTZMUIYEZALKS-GKXPKSEOSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-16-24(34)21(15-18-9-5-4-6-10-18)30-27(36)23(31-26(35)20-11-7-8-12-22(20)33)17(2)32(3)28(37)25(19-13-14-19)39-29(16)38/h4-12,16-17,19,21,23-25,33-34H,13-15H2,1-3H3,(H,30,36)(H,31,35)/t16-,17-,21+,23+,24+,25?/m1/s1.

What are the key properties of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 537.61 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118351190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).