(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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

C50H49N3O14 — CID 6729939

About (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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

(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 6729939) has the molecular formula C50H49N3O14 and a molecular weight of 915.95 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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: (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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: 6729939
• Molecular Formula: C50H49N3O14
• Molecular Weight: 915.95 g/mol
• Exact Mass: 915.32
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O)C(=O)OC
• InChI: InChI=1S/C50H49N3O14/c1-28(2)38(46(59)65-5)51-49(62)52-36-24-19-29(13-12-18-34(44(57)63-3)45(58)64-4)27-35(36)50(48(52)61)37(43(55)56)40-47(60)67-41(31-16-10-7-11-17-31)39(30-14-8-6-9-15-30)53(40)42(50)32-20-22-33(23-21-32)66-26-25-54/h6-11,14-17,19-24,27-28,34,37-42,54H,18,25-26H2,1-5H3,(H,51,62)(H,55,56)/t37-,38+,39-,40-,41+,42+,50-/m1/s1
• InChIKey: HUHRSYCPHSJSOG-NSVCZJLCSA-N
• XLogP: 4.42
• TPSA: 224.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.95
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 6729939) is (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O)C(=O)OC.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 HUHRSYCPHSJSOG-NSVCZJLCSA-N. The full InChI is InChI=1S/C50H49N3O14/c1-28(2)38(46(59)65-5)51-49(62)52-36-24-19-29(13-12-18-34(44(57)63-3)45(58)64-4)27-35(36)50(48(52)61)37(43(55)56)40-47(60)67-41(31-16-10-7-11-17-31)39(30-14-8-6-9-15-30)53(40)42(50)32-20-22-33(23-21-32)66-26-25-54/h6-11,14-17,19-24,27-28,34,37-42,54H,18,25-26H2,1-5H3,(H,51,62)(H,55,56)/t37-,38+,39-,40-,41+,42+,50-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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?

(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 915.95 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-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 6729939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).