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

C32H44F2N4O6 — CID 58635624

IUPAC1-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
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C32H44F2N4O6/c1-6-8-38(9-7-2)32(44)23-14-21(29(35)41)13-22(15-23)31(43)37-26(12-20-10-24(33)16-25(34)11-20)28(40)27(39)19(5)30(42)36-17-18(3)4/h10-11,13-16,18-19,26-28,39-40H,6-9,12,17H2,1-5H3,(H2,35,41)(H,36,42)(H,37,43)/t19-,26+,27-,28-/m1/s1
InChIKeyUGOGTEAYBBGJJC-WIWHYGFKSA-N
MW618.72 g/mol
LogP2.80
Rot. Bonds16

About 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

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 (PubChem CID 58635624) has the molecular formula C32H44F2N4O6 and a molecular weight of 618.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58635624
Molecular FormulaC32H44F2N4O6
Molecular Weight618.72 g/mol
Exact Mass618.32
IUPAC Name1-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
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C32H44F2N4O6/c1-6-8-38(9-7-2)32(44)23-14-21(29(35)41)13-22(15-23)31(43)37-26(12-20-10-24(33)16-25(34)11-20)28(40)27(39)19(5)30(42)36-17-18(3)4/h10-11,13-16,18-19,26-28,39-40H,6-9,12,17H2,1-5H3,(H2,35,41)(H,36,42)(H,37,43)/t19-,26+,27-,28-/m1/s1
InChIKeyUGOGTEAYBBGJJC-WIWHYGFKSA-N
XLogP2.80
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.72
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCC(C)C)c1.
What is the InChIKey of 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?
The InChIKey is UGOGTEAYBBGJJC-WIWHYGFKSA-N. The full InChI is InChI=1S/C32H44F2N4O6/c1-6-8-38(9-7-2)32(44)23-14-21(29(35)41)13-22(15-23)31(43)37-26(12-20-10-24(33)16-25(34)11-20)28(40)27(39)19(5)30(42)36-17-18(3)4/h10-11,13-16,18-19,26-28,39-40H,6-9,12,17H2,1-5H3,(H2,35,41)(H,36,42)(H,37,43)/t19-,26+,27-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 618.72 g/mol, XLogP of 2.80, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58635624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).