methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate

C35H50N2O5S — CID 177383088

IUPACmethyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C35H50N2O5S/c1-21-22-9-10-26-33(4,23(22)19-25(38)28(21)39)15-17-35(6)27-20-32(3,14-12-31(27,2)13-16-34(26,35)5)37-30(41)36-24(11-18-43-8)29(40)42-7/h9-10,19,24,27,39H,11-18,20H2,1-8H3,(H2,36,37,41)/t24-,27+,31+,32+,33-,34+,35-/m0/s1
InChIKeyDTUZFABUECNHLW-HWIGTIQTSA-N
MW610.86 g/mol
LogP6.96
Rot. Bonds6

About methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 177383088) has the molecular formula C35H50N2O5S and a molecular weight of 610.86 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID177383088
Molecular FormulaC35H50N2O5S
Molecular Weight610.86 g/mol
Exact Mass610.34
IUPAC Namemethyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C35H50N2O5S/c1-21-22-9-10-26-33(4,23(22)19-25(38)28(21)39)15-17-35(6)27-20-32(3,14-12-31(27,2)13-16-34(26,35)5)37-30(41)36-24(11-18-43-8)29(40)42-7/h9-10,19,24,27,39H,11-18,20H2,1-8H3,(H2,36,37,41)/t24-,27+,31+,32+,33-,34+,35-/m0/s1
InChIKeyDTUZFABUECNHLW-HWIGTIQTSA-N
XLogP6.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide
CID 170730108
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl carbamate
CID 118570856
(2-methoxy-2-oxoethyl) (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 59428287
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate
CID 118570898
(1S,11R,14S,15S,18S,21S)-N-(1,3-dihydroxypropan-2-yl)-7-hydroxy-1,6,11,14,18,21-hexamethyl-8-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
CID 145301050
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[[1-hydroxyethyl(methyl)amino]methyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 146610449
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate
CID 166449406
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(diethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134140787
(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate (CID 177383088) is methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is DTUZFABUECNHLW-HWIGTIQTSA-N. The full InChI is InChI=1S/C35H50N2O5S/c1-21-22-9-10-26-33(4,23(22)19-25(38)28(21)39)15-17-35(6)27-20-32(3,14-12-31(27,2)13-16-34(26,35)5)37-30(41)36-24(11-18-43-8)29(40)42-7/h9-10,19,24,27,39H,11-18,20H2,1-8H3,(H2,36,37,41)/t24-,27+,31+,32+,33-,34+,35-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 610.86 g/mol, XLogP of 6.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 177383088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).