methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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

C40H38N4O8 — CID 6732718

IUPACmethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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(c3ccccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C
InChIInChI=1S/C40H38N4O8/c1-22(2)30(36(47)51-3)42-39(50)43-28-17-11-10-16-27(28)40(38(43)49)29(35(41)46)32-37(48)52-33(24-14-8-5-9-15-24)31(23-12-6-4-7-13-23)44(32)34(40)25-18-20-26(45)21-19-25/h4-22,29-34,45H,1-3H3,(H2,41,46)(H,42,50)/t29-,30-,31-,32-,33+,34+,40-/m0/s1
InChIKeyWMOKDTCNIDKBRF-CVYCHZINSA-N
MW702.76 g/mol
LogP4.45
Rot. Bonds7

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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-6-(4-hydroxyphenyl)-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 6732718) has the molecular formula C40H38N4O8 and a molecular weight of 702.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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-6-(4-hydroxyphenyl)-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 CID6732718
Molecular FormulaC40H38N4O8
Molecular Weight702.76 g/mol
Exact Mass702.27
IUPAC Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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(c3ccccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C
InChIInChI=1S/C40H38N4O8/c1-22(2)30(36(47)51-3)42-39(50)43-28-17-11-10-16-27(28)40(38(43)49)29(35(41)46)32-37(48)52-33(24-14-8-5-9-15-24)31(23-12-6-4-7-13-23)44(32)34(40)25-18-20-26(45)21-19-25/h4-22,29-34,45H,1-3H3,(H2,41,46)(H,42,50)/t29-,30-,31-,32-,33+,34+,40-/m0/s1
InChIKeyWMOKDTCNIDKBRF-CVYCHZINSA-N
XLogP4.45
TPSA168.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.76
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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-6-(4-hydroxyphenyl)-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-6-(4-hydroxyphenyl)-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 6732718) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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-6-(4-hydroxyphenyl)-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-6-(4-hydroxyphenyl)-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(c3ccccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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 WMOKDTCNIDKBRF-CVYCHZINSA-N. The full InChI is InChI=1S/C40H38N4O8/c1-22(2)30(36(47)51-3)42-39(50)43-28-17-11-10-16-27(28)40(38(43)49)29(35(41)46)32-37(48)52-33(24-14-8-5-9-15-24)31(23-12-6-4-7-13-23)44(32)34(40)25-18-20-26(45)21-19-25/h4-22,29-34,45H,1-3H3,(H2,41,46)(H,42,50)/t29-,30-,31-,32-,33+,34+,40-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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-6-(4-hydroxyphenyl)-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 702.76 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-6-(4-hydroxyphenyl)-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 6732718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).