N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

C33H45N3O6S — CID 133081837

IUPACN-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)N5CCN(C)CC5)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H45N3O6S/c1-21-7-12-24(30-28(39)27(38)29(40)31(42-30)43-3)20-25(21)19-23-10-8-22(9-11-23)5-4-6-26(37)34-33(13-14-33)32(41)36-17-15-35(2)16-18-36/h7-12,20,27-31,38-40H,4-6,13-19H2,1-3H3,(H,34,37)/t27-,28-,29+,30+,31-/m1/s1
InChIKeyQDVUVZOYCHIIBM-ZOROSQJXSA-N
MW611.81 g/mol
LogP2.17
Rot. Bonds10

About N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide (PubChem CID 133081837) has the molecular formula C33H45N3O6S and a molecular weight of 611.81 g/mol. Its IUPAC name is N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
PubChem CID133081837
Molecular FormulaC33H45N3O6S
Molecular Weight611.81 g/mol
Exact Mass611.30
IUPAC NameN-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)N5CCN(C)CC5)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H45N3O6S/c1-21-7-12-24(30-28(39)27(38)29(40)31(42-30)43-3)20-25(21)19-23-10-8-22(9-11-23)5-4-6-26(37)34-33(13-14-33)32(41)36-17-15-35(2)16-18-36/h7-12,20,27-31,38-40H,4-6,13-19H2,1-3H3,(H,34,37)/t27-,28-,29+,30+,31-/m1/s1
InChIKeyQDVUVZOYCHIIBM-ZOROSQJXSA-N
XLogP2.17
TPSA122.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.81
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The IUPAC name of N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide (CID 133081837) is N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The canonical SMILES for N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)N5CCN(C)CC5)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The InChIKey is QDVUVZOYCHIIBM-ZOROSQJXSA-N. The full InChI is InChI=1S/C33H45N3O6S/c1-21-7-12-24(30-28(39)27(38)29(40)31(42-30)43-3)20-25(21)19-23-10-8-22(9-11-23)5-4-6-26(37)34-33(13-14-33)32(41)36-17-15-35(2)16-18-36/h7-12,20,27-31,38-40H,4-6,13-19H2,1-3H3,(H,34,37)/t27-,28-,29+,30+,31-/m1/s1.
What are the key properties of N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide has a molecular weight of 611.81 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 133081837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).