1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)

C95H133F6N15O15 — CID 160559350

IUPAC1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)
SMILESCCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NC(=O)C(C)C.CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NC(=O)C(C)C.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)CC(C)C)c1
InChIInChI=1S/2C32H45F2N5O5.C31H43F2N5O5/c2*1-6-9-38(10-7-2)32(44)24-16-22(29(35)41)15-23(17-24)31(43)36-27(14-21-12-25(33)18-26(34)13-21)28(40)19-39(11-8-3)37-30(42)20(4)5;1-6-8-38(9-7-2)31(43)23-15-21(29(34)41)14-22(16-23)30(42)35-26(13-20-11-24(32)17-25(33)12-20)27(39)18-37(5)36-28(40)10-19(3)4/h2*12-13,15-18,20,27-28,40H,6-11,14,19H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42);11-12,14-17,19,26-27,39H,6-10,13,18H2,1-5H3,(H2,34,41)(H,35,42)(H,36,40)
InChIKeyQZCHWEQLPTUYDV-UHFFFAOYSA-N
MW1839.19 g/mol
LogP9.89
Rot. Bonds50

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide) (PubChem CID 160559350) has the molecular formula C95H133F6N15O15 and a molecular weight of 1839.19 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide).

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)
PubChem CID160559350
Molecular FormulaC95H133F6N15O15
Molecular Weight1839.19 g/mol
Exact Mass1838.00
IUPAC Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)
SMILESCCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NC(=O)C(C)C.CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NC(=O)C(C)C.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)CC(C)C)c1
InChIInChI=1S/2C32H45F2N5O5.C31H43F2N5O5/c2*1-6-9-38(10-7-2)32(44)24-16-22(29(35)41)15-23(17-24)31(43)36-27(14-21-12-25(33)18-26(34)13-21)28(40)19-39(11-8-3)37-30(42)20(4)5;1-6-8-38(9-7-2)31(43)23-15-21(29(34)41)14-22(16-23)30(42)35-26(13-20-11-24(32)17-25(33)12-20)27(39)18-37(5)36-28(40)10-19(3)4/h2*12-13,15-18,20,27-28,40H,6-11,14,19H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42);11-12,14-17,19,26-27,39H,6-10,13,18H2,1-5H3,(H2,34,41)(H,35,42)(H,36,40)
InChIKeyQZCHWEQLPTUYDV-UHFFFAOYSA-N
XLogP9.89
TPSA435.21 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.19
LogP ≤ 59.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide) with MolForge

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Related Compounds

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
CID 23398625
1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 160589413
1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
CID 158726823
1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 162156847
1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 157309819
1-N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 58635624
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
CID 23398620
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
CID 10233773
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
CID 10146359
5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 23398591
1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22051306
1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23577953

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)?
The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide) (CID 160559350) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide).
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide) is CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NC(=O)C(C)C.CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NC(=O)C(C)C.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)CC(C)C)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)?
The InChIKey is QZCHWEQLPTUYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H45F2N5O5.C31H43F2N5O5/c2*1-6-9-38(10-7-2)32(44)24-16-22(29(35)41)15-23(17-24)31(43)36-27(14-21-12-25(33)18-26(34)13-21)28(40)19-39(11-8-3)37-30(42)20(4)5;1-6-8-38(9-7-2)31(43)23-15-21(29(34)41)14-22(16-23)30(42)35-26(13-20-11-24(32)17-25(33)12-20)27(39)18-37(5)36-28(40)10-19(3)4/h2*12-13,15-18,20,27-28,40H,6-11,14,19H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42);11-12,14-17,19,26-27,39H,6-10,13,18H2,1-5H3,(H2,34,41)(H,35,42)(H,36,40).
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide)?
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide) has a molecular weight of 1839.19 g/mol, XLogP of 9.89, 50 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;bis(1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropanoylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide) is sourced from PubChem (CID 160559350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).