N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide

C27H37N5O6 — CID 169415815

About N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide

N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide (PubChem CID 169415815) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide.

Molecular Properties

• Compound Name: N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide
• PubChem CID: 169415815
• Molecular Formula: C27H37N5O6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide
• SMILES: COCCC(=O)N[C@H]1CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C27H37N5O6/c1-17(2)23-26(36)30-20(15-18-9-5-4-6-10-18)27-31-21(16-38-27)24(34)28-13-8-7-11-19(25(35)32-23)29-22(33)12-14-37-3/h4-6,9-10,16-17,19-20,23H,7-8,11-15H2,1-3H3,(H,28,34)(H,29,33)(H,30,36)(H,32,35)/t19-,20+,23-/m0/s1
• InChIKey: ASFCXIJPBCSYIA-MZKRTTBSSA-N
• XLogP: 1.65
• TPSA: 151.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide?

The IUPAC name of N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide (CID 169415815) is N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide.

What is the SMILES notation for N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide?

The canonical SMILES for N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide is COCCC(=O)N[C@H]1CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide?

The InChIKey is ASFCXIJPBCSYIA-MZKRTTBSSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-17(2)23-26(36)30-20(15-18-9-5-4-6-10-18)27-31-21(16-38-27)24(34)28-13-8-7-11-19(25(35)32-23)29-22(33)12-14-37-3/h4-6,9-10,16-17,19-20,23H,7-8,11-15H2,1-3H3,(H,28,34)(H,29,33)(H,30,36)(H,32,35)/t19-,20+,23-/m0/s1.

What are the key properties of N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide?

N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide has a molecular weight of 527.62 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide is sourced from PubChem (CID 169415815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).