methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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

C51H54N4O10 — CID 6731542

IUPACmethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)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
InChIInChI=1S/C51H54N4O10/c1-31(2)40(46(58)63-3)53-49(61)54-38-22-21-32(23-26-50(62)24-12-4-5-13-25-50)29-37(38)51(48(54)60)39(45(52)57)42-47(59)65-43(34-17-10-7-11-18-34)41(33-15-8-6-9-16-33)55(42)44(51)35-19-14-20-36(30-35)64-28-27-56/h6-11,14-22,29-31,39-44,56,62H,4-5,12-13,24-25,27-28H2,1-3H3,(H2,52,57)(H,53,61)/t39-,40-,41-,42-,43+,44+,51-/m0/s1
InChIKeySAVUGTJBDIELAM-ZYKMYENOSA-N
MW883.01 g/mol
LogP5.55
Rot. Bonds10

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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'-[2-(1-hydroxycycloheptyl)ethynyl]-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 6731542) has the molecular formula C51H54N4O10 and a molecular weight of 883.01 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 CID6731542
Molecular FormulaC51H54N4O10
Molecular Weight883.01 g/mol
Exact Mass882.38
IUPAC Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)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
InChIInChI=1S/C51H54N4O10/c1-31(2)40(46(58)63-3)53-49(61)54-38-22-21-32(23-26-50(62)24-12-4-5-13-25-50)29-37(38)51(48(54)60)39(45(52)57)42-47(59)65-43(34-17-10-7-11-18-34)41(33-15-8-6-9-16-33)55(42)44(51)35-19-14-20-36(30-35)64-28-27-56/h6-11,14-22,29-31,39-44,56,62H,4-5,12-13,24-25,27-28H2,1-3H3,(H2,52,57)(H,53,61)/t39-,40-,41-,42-,43+,44+,51-/m0/s1
InChIKeySAVUGTJBDIELAM-ZYKMYENOSA-N
XLogP5.55
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.01
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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'-[2-(1-hydroxycycloheptyl)ethynyl]-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 6731542) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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'-[2-(1-hydroxycycloheptyl)ethynyl]-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'-[2-(1-hydroxycycloheptyl)ethynyl]-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#CC4(O)CCCCCC4)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'-[2-(1-hydroxycycloheptyl)ethynyl]-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 SAVUGTJBDIELAM-ZYKMYENOSA-N. The full InChI is InChI=1S/C51H54N4O10/c1-31(2)40(46(58)63-3)53-49(61)54-38-22-21-32(23-26-50(62)24-12-4-5-13-25-50)29-37(38)51(48(54)60)39(45(52)57)42-47(59)65-43(34-17-10-7-11-18-34)41(33-15-8-6-9-16-33)55(42)44(51)35-19-14-20-36(30-35)64-28-27-56/h6-11,14-22,29-31,39-44,56,62H,4-5,12-13,24-25,27-28H2,1-3H3,(H2,52,57)(H,53,61)/t39-,40-,41-,42-,43+,44+,51-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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'-[2-(1-hydroxycycloheptyl)ethynyl]-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 883.01 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 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'-[2-(1-hydroxycycloheptyl)ethynyl]-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 6731542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).