methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

C54H54N6O11 — CID 6731107

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (PubChem CID 6731107) has the molecular formula C54H54N6O11 and a molecular weight of 963.06 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 6731107
• Molecular Formula: C54H54N6O11
• Molecular Weight: 963.06 g/mol
• Exact Mass: 962.39
• IUPAC Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)C(C)C
• InChI: InChI=1S/C54H54N6O11/c1-32(2)43(49(64)69-3)58-53(68)59-40-26-21-33(14-13-27-56-52(55)67)30-39(40)54(51(59)66)42(48(63)57-31-41(62)34-15-7-4-8-16-34)45-50(65)71-46(36-19-11-6-12-20-36)44(35-17-9-5-10-18-35)60(45)47(54)37-22-24-38(25-23-37)70-29-28-61/h4-12,15-26,30,32,41-47,61-62H,27-29,31H2,1-3H3,(H,57,63)(H,58,68)(H3,55,56,67)/t41-,42-,43-,44-,45-,46+,47+,54-/m0/s1
• InChIKey: FQXMYOWSKBFARJ-YVXGDKQXSA-N
• XLogP: 4.50
• TPSA: 239.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.06
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
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 methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (CID 6731107) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The InChIKey is FQXMYOWSKBFARJ-YVXGDKQXSA-N. The full InChI is InChI=1S/C54H54N6O11/c1-32(2)43(49(64)69-3)58-53(68)59-40-26-21-33(14-13-27-56-52(55)67)30-39(40)54(51(59)66)42(48(63)57-31-41(62)34-15-7-4-8-16-34)45-50(65)71-46(36-19-11-6-12-20-36)44(35-17-9-5-10-18-35)60(45)47(54)37-22-24-38(25-23-37)70-29-28-61/h4-12,15-26,30,32,41-47,61-62H,27-29,31H2,1-3H3,(H,57,63)(H,58,68)(H3,55,56,67)/t41-,42-,43-,44-,45-,46+,47+,54-/m0/s1.

What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 963.06 g/mol, XLogP of 4.50, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6731107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).