N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide

C62H81F12N8O11P — CID 58275709

IUPACN-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCCCCNC(=O)CCN(CCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H81F12N8O11P/c1-43(2)82(44(3)4)94(92-39-15-30-75)93-51-40-48(42-91-58(45-18-9-7-10-19-45,46-21-25-49(89-5)26-22-46)47-23-27-50(90-6)28-24-47)81(41-51)53(84)20-11-8-12-31-76-52(83)29-38-80(57(88)62(72,73)74)37-17-36-79(56(87)61(69,70)71)34-14-13-33-78(55(86)60(66,67)68)35-16-32-77-54(85)59(63,64)65/h7,9-10,18-19,21-28,43-44,48,51H,8,11-17,20,29,31-42H2,1-6H3,(H,76,83)(H,77,85)/t48-,51+,94?/m0/s1
InChIKeyRPQMRQYOBVLNHC-KGRVFKFGSA-N
MW1373.32 g/mol
LogP10.75
Rot. Bonds38

About N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide

N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide (PubChem CID 58275709) has the molecular formula C62H81F12N8O11P and a molecular weight of 1373.32 g/mol. Its IUPAC name is N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide.

Molecular Properties

Compound NameN-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide
PubChem CID58275709
Molecular FormulaC62H81F12N8O11P
Molecular Weight1373.32 g/mol
Exact Mass1372.56
IUPAC NameN-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCCCCNC(=O)CCN(CCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H81F12N8O11P/c1-43(2)82(44(3)4)94(92-39-15-30-75)93-51-40-48(42-91-58(45-18-9-7-10-19-45,46-21-25-49(89-5)26-22-46)47-23-27-50(90-6)28-24-47)81(41-51)53(84)20-11-8-12-31-76-52(83)29-38-80(57(88)62(72,73)74)37-17-36-79(56(87)61(69,70)71)34-14-13-33-78(55(86)60(66,67)68)35-16-32-77-54(85)59(63,64)65/h7,9-10,18-19,21-28,43-44,48,51H,8,11-17,20,29,31-42H2,1-6H3,(H,76,83)(H,77,85)/t48-,51+,94?/m0/s1
InChIKeyRPQMRQYOBVLNHC-KGRVFKFGSA-N
XLogP10.75
TPSA212.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.32
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide?
The IUPAC name of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide (CID 58275709) is N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide.
What is the SMILES notation for N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide?
The canonical SMILES for N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide is COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCCCCNC(=O)CCN(CCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide?
The InChIKey is RPQMRQYOBVLNHC-KGRVFKFGSA-N. The full InChI is InChI=1S/C62H81F12N8O11P/c1-43(2)82(44(3)4)94(92-39-15-30-75)93-51-40-48(42-91-58(45-18-9-7-10-19-45,46-21-25-49(89-5)26-22-46)47-23-27-50(90-6)28-24-47)81(41-51)53(84)20-11-8-12-31-76-52(83)29-38-80(57(88)62(72,73)74)37-17-36-79(56(87)61(69,70)71)34-14-13-33-78(55(86)60(66,67)68)35-16-32-77-54(85)59(63,64)65/h7,9-10,18-19,21-28,43-44,48,51H,8,11-17,20,29,31-42H2,1-6H3,(H,76,83)(H,77,85)/t48-,51+,94?/m0/s1.
What are the key properties of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide?
N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide has a molecular weight of 1373.32 g/mol, XLogP of 10.75, 38 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide is sourced from PubChem (CID 58275709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).