methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate

C46H46N6O10 — CID 6731423

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate (PubChem CID 6731423) has the molecular formula C46H46N6O10 and a molecular weight of 842.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 6731423
• Molecular Formula: C46H46N6O10
• Molecular Weight: 842.91 g/mol
• Exact Mass: 842.33
• IUPAC Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-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(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1)C(C)C
• InChI: InChI=1S/C46H46N6O10/c1-26(2)35(41(55)60-3)50-45(59)51-33-20-19-27(12-11-21-49-44(48)58)24-32(33)46(43(51)57)34(40(47)54)37-42(56)62-38(29-15-8-5-9-16-29)36(28-13-6-4-7-14-28)52(37)39(46)30-17-10-18-31(25-30)61-23-22-53/h4-10,13-20,24-26,34-39,53H,21-23H2,1-3H3,(H2,47,54)(H,50,59)(H3,48,49,58)/t34-,35-,36-,37-,38+,39+,46-/m0/s1
• InChIKey: WNJIARZEPYTHAA-AUDMNYPGSA-N
• XLogP: 3.14
• TPSA: 232.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate (CID 6731423) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-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(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate?

The InChIKey is WNJIARZEPYTHAA-AUDMNYPGSA-N. The full InChI is InChI=1S/C46H46N6O10/c1-26(2)35(41(55)60-3)50-45(59)51-33-20-19-27(12-11-21-49-44(48)58)24-32(33)46(43(51)57)34(40(47)54)37-42(56)62-38(29-15-8-5-9-16-29)36(28-13-6-4-7-14-28)52(37)39(46)30-17-10-18-31(25-30)61-23-22-53/h4-10,13-20,24-26,34-39,53H,21-23H2,1-3H3,(H2,47,54)(H,50,59)(H3,48,49,58)/t34-,35-,36-,37-,38+,39+,46-/m0/s1.

What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 842.91 g/mol, XLogP of 3.14, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(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]-1'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6731423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).