(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid

C52H61ClN7O9P — CID 20605716

IUPAC(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid
SMILESCCN(CC[C@@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C52H61ClN7O9P/c1-8-57(43-21-19-42(20-22-43)55-56-49-28-23-44(60(63)64)33-48(49)53)31-29-51(34-47(35-58(51)50(61)62)69-70(68-32-12-30-54)59(37(2)3)38(4)5)36-67-52(39-13-10-9-11-14-39,40-15-24-45(65-6)25-16-40)41-17-26-46(66-7)27-18-41/h9-11,13-28,33,37-38,47H,8,12,29,31-32,34-36H2,1-7H3,(H,61,62)/b56-55+/t47-,51+,70?/m1/s1
InChIKeyFXHIDTUXONSUBO-QDKNNJJVSA-N
MW994.53 g/mol
LogP12.69
Rot. Bonds24

About (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid (PubChem CID 20605716) has the molecular formula C52H61ClN7O9P and a molecular weight of 994.53 g/mol. Its IUPAC name is (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid
PubChem CID20605716
Molecular FormulaC52H61ClN7O9P
Molecular Weight994.53 g/mol
Exact Mass993.40
IUPAC Name(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid
SMILESCCN(CC[C@@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C52H61ClN7O9P/c1-8-57(43-21-19-42(20-22-43)55-56-49-28-23-44(60(63)64)33-48(49)53)31-29-51(34-47(35-58(51)50(61)62)69-70(68-32-12-30-54)59(37(2)3)38(4)5)36-67-52(39-13-10-9-11-14-39,40-15-24-45(65-6)25-16-40)41-17-26-46(66-7)27-18-41/h9-11,13-28,33,37-38,47H,8,12,29,31-32,34-36H2,1-7H3,(H,61,62)/b56-55+/t47-,51+,70?/m1/s1
InChIKeyFXHIDTUXONSUBO-QDKNNJJVSA-N
XLogP12.69
TPSA184.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.53
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid (CID 20605716) is (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid is CCN(CC[C@@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is FXHIDTUXONSUBO-QDKNNJJVSA-N. The full InChI is InChI=1S/C52H61ClN7O9P/c1-8-57(43-21-19-42(20-22-43)55-56-49-28-23-44(60(63)64)33-48(49)53)31-29-51(34-47(35-58(51)50(61)62)69-70(68-32-12-30-54)59(37(2)3)38(4)5)36-67-52(39-13-10-9-11-14-39,40-15-24-45(65-6)25-16-40)41-17-26-46(66-7)27-18-41/h9-11,13-28,33,37-38,47H,8,12,29,31-32,34-36H2,1-7H3,(H,61,62)/b56-55+/t47-,51+,70?/m1/s1.
What are the key properties of (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 994.53 g/mol, XLogP of 12.69, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 20605716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).