(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate

C53H44N6O11 — CID 6730798

IUPAC(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C53H44N6O11/c54-51(65)55-28-10-11-32-20-27-41-40(29-32)53(50(64)57(41)52(66)69-31-33-18-23-38(24-19-33)59(67)68)43(48(62)56-30-42(61)34-12-4-1-5-13-34)45-49(63)70-46(36-16-8-3-9-17-36)44(35-14-6-2-7-15-35)58(45)47(53)37-21-25-39(60)26-22-37/h1-9,12-27,29,42-47,60-61H,28,30-31H2,(H,56,62)(H3,54,55,65)/t42-,43+,44+,45+,46-,47-,53+/m0/s1
InChIKeyWFPINPUVEGNNBJ-VSTNWRLOSA-N
MW940.97 g/mol
LogP6.17
Rot. Bonds11

About (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate

(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate (PubChem CID 6730798) has the molecular formula C53H44N6O11 and a molecular weight of 940.97 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate
PubChem CID6730798
Molecular FormulaC53H44N6O11
Molecular Weight940.97 g/mol
Exact Mass940.31
IUPAC Name(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C53H44N6O11/c54-51(65)55-28-10-11-32-20-27-41-40(29-32)53(50(64)57(41)52(66)69-31-33-18-23-38(24-19-33)59(67)68)43(48(62)56-30-42(61)34-12-4-1-5-13-34)45-49(63)70-46(36-16-8-3-9-17-36)44(35-14-6-2-7-15-35)58(45)47(53)37-21-25-39(60)26-22-37/h1-9,12-27,29,42-47,60-61H,28,30-31H2,(H,56,62)(H3,54,55,65)/t42-,43+,44+,45+,46-,47-,53+/m0/s1
InChIKeyWFPINPUVEGNNBJ-VSTNWRLOSA-N
XLogP6.17
TPSA243.97 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.97
LogP ≤ 56.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate (CID 6730798) is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate is NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NC[C@H](O)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate?
The InChIKey is WFPINPUVEGNNBJ-VSTNWRLOSA-N. The full InChI is InChI=1S/C53H44N6O11/c54-51(65)55-28-10-11-32-20-27-41-40(29-32)53(50(64)57(41)52(66)69-31-33-18-23-38(24-19-33)59(67)68)43(48(62)56-30-42(61)34-12-4-1-5-13-34)45-49(63)70-46(36-16-8-3-9-17-36)44(35-14-6-2-7-15-35)58(45)47(53)37-21-25-39(60)26-22-37/h1-9,12-27,29,42-47,60-61H,28,30-31H2,(H,56,62)(H3,54,55,65)/t42-,43+,44+,45+,46-,47-,53+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate?
(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate has a molecular weight of 940.97 g/mol, XLogP of 6.17, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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'-carboxylate is sourced from PubChem (CID 6730798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).