(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate

C54H43N7O11S — CID 6731426

IUPAC(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C54H43N7O11S/c55-51(66)56-26-10-11-32-22-25-41-39(29-32)54(50(65)59(41)53(67)71-31-33-20-23-37(24-21-33)61(68)69)43(48(63)58-52-57-40-18-7-8-19-42(40)73-52)45-49(64)72-46(35-14-5-2-6-15-35)44(34-12-3-1-4-13-34)60(45)47(54)36-16-9-17-38(30-36)70-28-27-62/h1-9,12-25,29-30,43-47,62H,26-28,31H2,(H3,55,56,66)(H,57,58,63)/t43-,44-,45-,46+,47+,54-/m0/s1
InChIKeyPAIYLMDGZLMYMH-FYCVQALASA-N
MW998.04 g/mol
LogP7.24
Rot. Bonds12

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate (PubChem CID 6731426) has the molecular formula C54H43N7O11S and a molecular weight of 998.04 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate
PubChem CID6731426
Molecular FormulaC54H43N7O11S
Molecular Weight998.04 g/mol
Exact Mass997.27
IUPAC Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C54H43N7O11S/c55-51(66)56-26-10-11-32-22-25-41-39(29-32)54(50(65)59(41)53(67)71-31-33-20-23-37(24-21-33)61(68)69)43(48(63)58-52-57-40-18-7-8-19-42(40)73-52)45-49(64)72-46(35-14-5-2-6-15-35)44(34-12-3-1-4-13-34)60(45)47(54)36-16-9-17-38(30-36)70-28-27-62/h1-9,12-25,29-30,43-47,62H,26-28,31H2,(H3,55,56,66)(H,57,58,63)/t43-,44-,45-,46+,47+,54-/m0/s1
InChIKeyPAIYLMDGZLMYMH-FYCVQALASA-N
XLogP7.24
TPSA245.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.04
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate (CID 6731426) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate is NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1.
What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate?
The InChIKey is PAIYLMDGZLMYMH-FYCVQALASA-N. The full InChI is InChI=1S/C54H43N7O11S/c55-51(66)56-26-10-11-32-22-25-41-39(29-32)54(50(65)59(41)53(67)71-31-33-20-23-37(24-21-33)61(68)69)43(48(63)58-52-57-40-18-7-8-19-42(40)73-52)45-49(64)72-46(35-14-5-2-6-15-35)44(34-12-3-1-4-13-34)60(45)47(54)36-16-9-17-38(30-36)70-28-27-62/h1-9,12-25,29-30,43-47,62H,26-28,31H2,(H3,55,56,66)(H,57,58,63)/t43-,44-,45-,46+,47+,54-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate?
(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate has a molecular weight of 998.04 g/mol, XLogP of 7.24, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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'-carboxylate is sourced from PubChem (CID 6731426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).