(3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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

C47H41N5O9 — CID 71049847

IUPAC(3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)NCc2ccccc2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C47H41N5O9/c48-45(58)49-24-10-13-29-18-23-36-35(27-29)47(44(57)51(36)46(59)50-28-30-11-4-1-5-12-30)37(42(54)55)39-43(56)61-40(32-16-8-3-9-17-32)38(31-14-6-2-7-15-31)52(39)41(47)33-19-21-34(22-20-33)60-26-25-53/h1-9,11-12,14-23,27,37-41,53H,24-26,28H2,(H,50,59)(H,54,55)(H3,48,49,58)/t37-,38-,39-,40+,41+,47-/m1/s1
InChIKeyOWKOVYWQIXEUMA-PYKWJCDWSA-N
MW819.87 g/mol
LogP4.74
Rot. Bonds10

About (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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

(3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 71049847) has the molecular formula C47H41N5O9 and a molecular weight of 819.87 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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(3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 CID71049847
Molecular FormulaC47H41N5O9
Molecular Weight819.87 g/mol
Exact Mass819.29
IUPAC Name(3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)NCc2ccccc2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C47H41N5O9/c48-45(58)49-24-10-13-29-18-23-36-35(27-29)47(44(57)51(36)46(59)50-28-30-11-4-1-5-12-30)37(42(54)55)39-43(56)61-40(32-16-8-3-9-17-32)38(31-14-6-2-7-15-31)52(39)41(47)33-19-21-34(22-20-33)60-26-25-53/h1-9,11-12,14-23,27,37-41,53H,24-26,28H2,(H,50,59)(H,54,55)(H3,48,49,58)/t37-,38-,39-,40+,41+,47-/m1/s1
InChIKeyOWKOVYWQIXEUMA-PYKWJCDWSA-N
XLogP4.74
TPSA200.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.87
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 71049847) is (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)NCc2ccccc2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 OWKOVYWQIXEUMA-PYKWJCDWSA-N. The full InChI is InChI=1S/C47H41N5O9/c48-45(58)49-24-10-13-29-18-23-36-35(27-29)47(44(57)51(36)46(59)50-28-30-11-4-1-5-12-30)37(42(54)55)39-43(56)61-40(32-16-8-3-9-17-32)38(31-14-6-2-7-15-31)52(39)41(47)33-19-21-34(22-20-33)60-26-25-53/h1-9,11-12,14-23,27,37-41,53H,24-26,28H2,(H,50,59)(H,54,55)(H3,48,49,58)/t37-,38-,39-,40+,41+,47-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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?
(3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 819.87 g/mol, XLogP of 4.74, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7S,8R,8aR)-1'-(benzylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 71049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).