N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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

C53H64F12N6O10 — CID 58275807

IUPACN-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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](O)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/C53H64F12N6O10/c1-79-41-20-16-37(17-21-41)49(36-13-5-3-6-14-36,38-18-22-42(80-2)23-19-38)81-35-39-33-40(72)34-71(39)44(74)15-7-4-8-25-66-43(73)24-32-70(48(78)53(63,64)65)31-12-30-69(47(77)52(60,61)62)28-10-9-27-68(46(76)51(57,58)59)29-11-26-67-45(75)50(54,55)56/h3,5-6,13-14,16-23,39-40,72H,4,7-12,15,24-35H2,1-2H3,(H,66,73)(H,67,75)/t39-,40+/m0/s1
InChIKeyOBILRUVRNJFQBN-IOLBBIBUSA-N
MW1173.10 g/mol
LogP7.45
Rot. Bonds30

About N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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-hydroxypyrrolidin-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 58275807) has the molecular formula C53H64F12N6O10 and a molecular weight of 1173.10 g/mol. Its IUPAC name is N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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-hydroxypyrrolidin-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 CID58275807
Molecular FormulaC53H64F12N6O10
Molecular Weight1173.10 g/mol
Exact Mass1172.45
IUPAC NameN-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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](O)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/C53H64F12N6O10/c1-79-41-20-16-37(17-21-41)49(36-13-5-3-6-14-36,38-18-22-42(80-2)23-19-38)81-35-39-33-40(72)34-71(39)44(74)15-7-4-8-25-66-43(73)24-32-70(48(78)53(63,64)65)31-12-30-69(47(77)52(60,61)62)28-10-9-27-68(46(76)51(57,58)59)29-11-26-67-45(75)50(54,55)56/h3,5-6,13-14,16-23,39-40,72H,4,7-12,15,24-35H2,1-2H3,(H,66,73)(H,67,75)/t39-,40+/m0/s1
InChIKeyOBILRUVRNJFQBN-IOLBBIBUSA-N
XLogP7.45
TPSA187.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.10
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-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 58275807) is N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-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](O)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-hydroxypyrrolidin-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 OBILRUVRNJFQBN-IOLBBIBUSA-N. The full InChI is InChI=1S/C53H64F12N6O10/c1-79-41-20-16-37(17-21-41)49(36-13-5-3-6-14-36,38-18-22-42(80-2)23-19-38)81-35-39-33-40(72)34-71(39)44(74)15-7-4-8-25-66-43(73)24-32-70(48(78)53(63,64)65)31-12-30-69(47(77)52(60,61)62)28-10-9-27-68(46(76)51(57,58)59)29-11-26-67-45(75)50(54,55)56/h3,5-6,13-14,16-23,39-40,72H,4,7-12,15,24-35H2,1-2H3,(H,66,73)(H,67,75)/t39-,40+/m0/s1.
What are the key properties of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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-hydroxypyrrolidin-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 1173.10 g/mol, XLogP of 7.45, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-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 58275807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).