(2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid

C29H39N5O7S — CID 171699581

About (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid

(2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid (PubChem CID 171699581) has the molecular formula C29H39N5O7S and a molecular weight of 601.73 g/mol. Its IUPAC name is (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid
• PubChem CID: 171699581
• Molecular Formula: C29H39N5O7S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.26
• IUPAC Name: (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCCO2)CCCCNC(=O)C(Cc2ccccc2)NC(=O)c2csc1n2.O=CO
• InChI: InChI=1S/C28H37N5O5S.CH2O2/c1-17(2)23-28-32-21(16-39-28)26(36)31-20(15-18-9-4-3-5-10-18)24(34)29-13-7-6-11-19(25(35)33-23)30-27(37)22-12-8-14-38-22;2-1-3/h3-5,9-10,16-17,19-20,22-23H,6-8,11-15H2,1-2H3,(H,29,34)(H,30,37)(H,31,36)(H,33,35);1H,(H,2,3)/t19-,20?,22+,23+;/m0./s1
• InChIKey: MRVFFKIKOWWELX-LZLSHSHXSA-N
• XLogP: 1.96
• TPSA: 175.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid?

The IUPAC name of (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid (CID 171699581) is (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid.

What is the SMILES notation for (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid?

The canonical SMILES for (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCCO2)CCCCNC(=O)C(Cc2ccccc2)NC(=O)c2csc1n2.O=CO.

What is the InChIKey of (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid?

The InChIKey is MRVFFKIKOWWELX-LZLSHSHXSA-N. The full InChI is InChI=1S/C28H37N5O5S.CH2O2/c1-17(2)23-28-32-21(16-39-28)26(36)31-20(15-18-9-4-3-5-10-18)24(34)29-13-7-6-11-19(25(35)33-23)30-27(37)22-12-8-14-38-22;2-1-3/h3-5,9-10,16-17,19-20,22-23H,6-8,11-15H2,1-2H3,(H,29,34)(H,30,37)(H,31,36)(H,33,35);1H,(H,2,3)/t19-,20?,22+,23+;/m0./s1.

What are the key properties of (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid?

(2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid has a molecular weight of 601.73 g/mol, XLogP of 1.96, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid is sourced from PubChem (CID 171699581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).