(3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

C39H34N4O8 — CID 25176809

About (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

(3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (PubChem CID 25176809) has the molecular formula C39H34N4O8 and a molecular weight of 686.72 g/mol. Its IUPAC name is (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

Molecular Properties

• Compound Name: (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
• PubChem CID: 25176809
• Molecular Formula: C39H34N4O8
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.24
• IUPAC Name: (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
• SMILES: NC(=O)NCC#Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)O)C2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1
• InChI: InChI=1S/C39H34N4O8/c40-38(49)41-18-8-9-23-16-17-29-28(21-23)39(37(48)42-29)30(35(45)46)32-36(47)51-33(25-12-5-2-6-13-25)31(24-10-3-1-4-11-24)43(32)34(39)26-14-7-15-27(22-26)50-20-19-44/h1-7,10-17,21-22,30-34,44H,18-20H2,(H,42,48)(H,45,46)(H3,40,41,49)/t30-,31-,32?,33+,34-,39-/m1/s1
• InChIKey: RPCKSWJTXJRJJD-WXKDSRCVSA-N
• XLogP: 3.43
• TPSA: 180.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The IUPAC name of (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (CID 25176809) is (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

What is the SMILES notation for (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The canonical SMILES for (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is NC(=O)NCC#Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)O)C2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1.

What is the InChIKey of (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The InChIKey is RPCKSWJTXJRJJD-WXKDSRCVSA-N. The full InChI is InChI=1S/C39H34N4O8/c40-38(49)41-18-8-9-23-16-17-29-28(21-23)39(37(48)42-29)30(35(45)46)32-36(47)51-33(25-12-5-2-6-13-25)31(24-10-3-1-4-11-24)43(32)34(39)26-14-7-15-27(22-26)50-20-19-44/h1-7,10-17,21-22,30-34,44H,18-20H2,(H,42,48)(H,45,46)(H3,40,41,49)/t30-,31-,32?,33+,34-,39-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

(3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid has a molecular weight of 686.72 g/mol, XLogP of 3.43, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'R,8'R)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is sourced from PubChem (CID 25176809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).