(3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C58H55N7O9 — CID 25176940

About (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

(3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 25176940) has the molecular formula C58H55N7O9 and a molecular weight of 994.12 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 25176940
• Molecular Formula: C58H55N7O9
• Molecular Weight: 994.12 g/mol
• Exact Mass: 993.41
• IUPAC Name: (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1cccc(OCCO)c1)N1C(C(=O)O[C@@H](c3ccccc3)[C@H]1c1ccccc1)[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1
• InChI: InChI=1S/C58H55N7O9/c1-37(39-14-5-2-6-15-39)61-57(71)64-47-27-22-38(13-12-28-60-56(59)70)35-46(47)58(55(64)69)48(53(67)62-43-23-25-44(26-24-43)63-29-32-72-33-30-63)50-54(68)74-51(41-18-9-4-10-19-41)49(40-16-7-3-8-17-40)65(50)52(58)42-20-11-21-45(36-42)73-34-31-66/h2-11,14-27,35-37,48-52,66H,28-34H2,1H3,(H,61,71)(H,62,67)(H3,59,60,70)/t37-,48-,49-,50?,51+,52+,58-/m1/s1
• InChIKey: ASCDWRQVLFQSDZ-PDABVPHZSA-N
• XLogP: 6.69
• TPSA: 205.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.12
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The IUPAC name of (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 25176940) is (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

What is the SMILES notation for (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The canonical SMILES for (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1cccc(OCCO)c1)N1C(C(=O)O[C@@H](c3ccccc3)[C@H]1c1ccccc1)[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1.

What is the InChIKey of (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The InChIKey is ASCDWRQVLFQSDZ-PDABVPHZSA-N. The full InChI is InChI=1S/C58H55N7O9/c1-37(39-14-5-2-6-15-39)61-57(71)64-47-27-22-38(13-12-28-60-56(59)70)35-46(47)58(55(64)69)48(53(67)62-43-23-25-44(26-24-43)63-29-32-72-33-30-63)50-54(68)74-51(41-18-9-4-10-19-41)49(40-16-7-3-8-17-40)65(50)52(58)42-20-11-21-45(36-42)73-34-31-66/h2-11,14-27,35-37,48-52,66H,28-34H2,1H3,(H,61,71)(H,62,67)(H3,59,60,70)/t37-,48-,49-,50?,51+,52+,58-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

(3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 994.12 g/mol, XLogP of 6.69, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 25176940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).