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

C53H58N6O10 — CID 6731719

IUPACmethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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#CCNC(N)=O)ccc31)[C@H](C(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)C(C)C
InChIInChI=1S/C53H58N6O10/c1-33(2)42(48(62)67-3)56-52(66)58-39-26-25-34(18-17-27-55-51(54)65)32-38(39)53(50(58)64)41(47(61)57-28-15-5-4-6-16-29-57)44-49(63)69-45(36-21-11-8-12-22-36)43(35-19-9-7-10-20-35)59(44)46(53)37-23-13-14-24-40(37)68-31-30-60/h7-14,19-26,32-33,41-46,60H,4-6,15-16,27-31H2,1-3H3,(H,56,66)(H3,54,55,65)/t41-,42-,43-,44-,45+,46+,53-/m0/s1
InChIKeyMOVYOXSKVCBCNL-SFONRUBQSA-N
MW939.08 g/mol
LogP5.44
Rot. Bonds11

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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 6731719) has the molecular formula C53H58N6O10 and a molecular weight of 939.08 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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 CID6731719
Molecular FormulaC53H58N6O10
Molecular Weight939.08 g/mol
Exact Mass938.42
IUPAC Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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#CCNC(N)=O)ccc31)[C@H](C(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)C(C)C
InChIInChI=1S/C53H58N6O10/c1-33(2)42(48(62)67-3)56-52(66)58-39-26-25-34(18-17-27-55-51(54)65)32-38(39)53(50(58)64)41(47(61)57-28-15-5-4-6-16-29-57)44-49(63)69-45(36-21-11-8-12-22-36)43(35-19-9-7-10-20-35)59(44)46(53)37-23-13-14-24-40(37)68-31-30-60/h7-14,19-26,32-33,41-46,60H,4-6,15-16,27-31H2,1-3H3,(H,56,66)(H3,54,55,65)/t41-,42-,43-,44-,45+,46+,53-/m0/s1
InChIKeyMOVYOXSKVCBCNL-SFONRUBQSA-N
XLogP5.44
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.08
LogP ≤ 55.44
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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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 6731719) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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 MOVYOXSKVCBCNL-SFONRUBQSA-N. The full InChI is InChI=1S/C53H58N6O10/c1-33(2)42(48(62)67-3)56-52(66)58-39-26-25-34(18-17-27-55-51(54)65)32-38(39)53(50(58)64)41(47(61)57-28-15-5-4-6-16-29-57)44-49(63)69-45(36-21-11-8-12-22-36)43(35-19-9-7-10-20-35)59(44)46(53)37-23-13-14-24-40(37)68-31-30-60/h7-14,19-26,32-33,41-46,60H,4-6,15-16,27-31H2,1-3H3,(H,56,66)(H3,54,55,65)/t41-,42-,43-,44-,45+,46+,53-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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 939.08 g/mol, XLogP of 5.44, 11 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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(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 6731719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).