N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

C32H45N3O6S — CID 170392454

IUPACN-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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)NCC(=O)NCCN(C)C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H45N3O6S/c1-20-7-12-23(31-29(39)28(38)30(40)32(41-31)42-3)18-24(20)17-22-10-8-21(9-11-22)5-4-6-26(36)34-19-27(37)33-15-16-35(2)25-13-14-25/h7-12,18,25,28-32,38-40H,4-6,13-17,19H2,1-3H3,(H,33,37)(H,34,36)/t28-,29-,30+,31+,32-/m1/s1
InChIKeySPXQCALPAARKHZ-DSSMMGBBSA-N
MW599.79 g/mol
LogP2.08
Rot. Bonds14

About N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide (PubChem CID 170392454) has the molecular formula C32H45N3O6S and a molecular weight of 599.79 g/mol. Its IUPAC name is N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
PubChem CID170392454
Molecular FormulaC32H45N3O6S
Molecular Weight599.79 g/mol
Exact Mass599.30
IUPAC NameN-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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)NCC(=O)NCCN(C)C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H45N3O6S/c1-20-7-12-23(31-29(39)28(38)30(40)32(41-31)42-3)18-24(20)17-22-10-8-21(9-11-22)5-4-6-26(36)34-19-27(37)33-15-16-35(2)25-13-14-25/h7-12,18,25,28-32,38-40H,4-6,13-17,19H2,1-3H3,(H,33,37)(H,34,36)/t28-,29-,30+,31+,32-/m1/s1
InChIKeySPXQCALPAARKHZ-DSSMMGBBSA-N
XLogP2.08
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.79
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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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Related Compounds

2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide
CID 133081866
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-6-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]hex-5-enamide
CID 166850355
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
CID 169294152
1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea
CID 133081788
2-methyl-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846080
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfonyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 90178410
N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 166850424
4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-ethylbutanamide
CID 133081796
N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide
CID 166850122
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
N-[2-[benzyl(methyl)amino]ethyl]-4-[4-[(2-methylphenyl)methyl]phenyl]butanamide
CID 166850502
2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide
CID 133081846

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide (CID 170392454) is N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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)NCC(=O)NCCN(C)C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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 SPXQCALPAARKHZ-DSSMMGBBSA-N. The full InChI is InChI=1S/C32H45N3O6S/c1-20-7-12-23(31-29(39)28(38)30(40)32(41-31)42-3)18-24(20)17-22-10-8-21(9-11-22)5-4-6-26(36)34-19-27(37)33-15-16-35(2)25-13-14-25/h7-12,18,25,28-32,38-40H,4-6,13-17,19H2,1-3H3,(H,33,37)(H,34,36)/t28-,29-,30+,31+,32-/m1/s1.
What are the key properties of N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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 599.79 g/mol, XLogP of 2.08, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-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 170392454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).