(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C44H41N5O10 — CID 6732015

About (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6732015) has the molecular formula C44H41N5O10 and a molecular weight of 799.84 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 6732015
• Molecular Formula: C44H41N5O10
• Molecular Weight: 799.84 g/mol
• Exact Mass: 799.29
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C
• InChI: InChI=1S/C44H41N5O10/c1-24(2)33(39(53)58-3)47-43(57)48-31-21-16-25(11-10-22-46-42(45)56)23-30(31)44(41(48)55)32(38(51)52)35-40(54)59-36(27-14-8-5-9-15-27)34(26-12-6-4-7-13-26)49(35)37(44)28-17-19-29(50)20-18-28/h4-9,12-21,23-24,32-37,50H,22H2,1-3H3,(H,47,57)(H,51,52)(H3,45,46,56)/t32-,33-,34-,35-,36+,37+,44-/m0/s1
• InChIKey: CIASQPCGHIVWND-IFKDMXRESA-N
• XLogP: 4.07
• TPSA: 217.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.84
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6732015) is (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

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

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C.

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

The InChIKey is CIASQPCGHIVWND-IFKDMXRESA-N. The full InChI is InChI=1S/C44H41N5O10/c1-24(2)33(39(53)58-3)47-43(57)48-31-21-16-25(11-10-22-46-42(45)56)23-30(31)44(41(48)55)32(38(51)52)35-40(54)59-36(27-14-8-5-9-15-27)34(26-12-6-4-7-13-26)49(35)37(44)28-17-19-29(50)20-18-28/h4-9,12-21,23-24,32-37,50H,22H2,1-3H3,(H,47,57)(H,51,52)(H3,45,46,56)/t32-,33-,34-,35-,36+,37+,44-/m0/s1.

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

(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 799.84 g/mol, XLogP of 4.07, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6732015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).