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

C56H53N9O8 — CID 6730508

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

(3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 6730508) has the molecular formula C56H53N9O8 and a molecular weight of 980.09 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• PubChem CID: 6730508
• Molecular Formula: C56H53N9O8
• Molecular Weight: 980.09 g/mol
• Exact Mass: 979.40
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
• InChI: InChI=1S/C56H53N9O8/c1-36(38-16-5-2-6-17-38)61-55(71)64-43-25-24-37(15-13-26-58-53(57)70)35-42(43)56(52(64)69)45(50(67)62-29-31-63(32-30-62)54-59-27-14-28-60-54)47-51(68)73-48(40-20-9-4-10-21-40)46(39-18-7-3-8-19-39)65(47)49(56)41-22-11-12-23-44(41)72-34-33-66/h2-12,14,16-25,27-28,35-36,45-49,66H,26,29-34H2,1H3,(H,61,71)(H3,57,58,70)/t36-,45-,46-,47-,48+,49+,56-/m1/s1
• InChIKey: OGLVODDBDWHARZ-ULXKUURHSA-N
• XLogP: 5.35
• TPSA: 212.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.09
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 6730508) is (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

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

The canonical SMILES for (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1.

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

The InChIKey is OGLVODDBDWHARZ-ULXKUURHSA-N. The full InChI is InChI=1S/C56H53N9O8/c1-36(38-16-5-2-6-17-38)61-55(71)64-43-25-24-37(15-13-26-58-53(57)70)35-42(43)56(52(64)69)45(50(67)62-29-31-63(32-30-62)54-59-27-14-28-60-54)47-51(68)73-48(40-20-9-4-10-21-40)46(39-18-7-3-8-19-39)65(47)49(56)41-22-11-12-23-44(41)72-34-33-66/h2-12,14,16-25,27-28,35-36,45-49,66H,26,29-34H2,1H3,(H,61,71)(H3,57,58,70)/t36-,45-,46-,47-,48+,49+,56-/m1/s1.

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

(3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 980.09 g/mol, XLogP of 5.35, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 6730508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).