1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide

C35H55N5O5S — CID 69295566

IUPAC1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide
SMILESCCCN(Cc1nc(C)cs1)C(=O)c1cccc(C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)c1
InChIInChI=1S/C35H55N5O5S/c1-10-14-40(19-30-37-25(9)20-46-30)35(45)27-13-11-12-26(17-27)33(43)38-28(15-21(2)3)29(41)16-24(8)32(42)39-31(23(6)7)34(44)36-18-22(4)5/h11-13,17,20-24,28-29,31,41H,10,14-16,18-19H2,1-9H3,(H,36,44)(H,38,43)(H,39,42)
InChIKeyQKOIRHYKBKNFKB-UHFFFAOYSA-N
MW657.92 g/mol
LogP4.95
Rot. Bonds18

About 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide

1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide (PubChem CID 69295566) has the molecular formula C35H55N5O5S and a molecular weight of 657.92 g/mol. Its IUPAC name is 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide
PubChem CID69295566
Molecular FormulaC35H55N5O5S
Molecular Weight657.92 g/mol
Exact Mass657.39
IUPAC Name1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide
SMILESCCCN(Cc1nc(C)cs1)C(=O)c1cccc(C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)c1
InChIInChI=1S/C35H55N5O5S/c1-10-14-40(19-30-37-25(9)20-46-30)35(45)27-13-11-12-26(17-27)33(43)38-28(15-21(2)3)29(41)16-24(8)32(42)39-31(23(6)7)34(44)36-18-22(4)5/h11-13,17,20-24,28-29,31,41H,10,14-16,18-19H2,1-9H3,(H,36,44)(H,38,43)(H,39,42)
InChIKeyQKOIRHYKBKNFKB-UHFFFAOYSA-N
XLogP4.95
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.92
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-ethyl-1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 69293778
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59783194
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737936
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879
(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate
CID 59658810
1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 23577932
1-N-[2-amino-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142843536
tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 69237592
[(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid
CID 68616654
3-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2082289
(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 59658809
tert-butyl N-[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamate;(4-methyl-1,3-thiazol-2-yl)methyl N-[3-acetamido-1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 87795683

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide (CID 69295566) is 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide is CCCN(Cc1nc(C)cs1)C(=O)c1cccc(C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)c1.
What is the InChIKey of 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide?
The InChIKey is QKOIRHYKBKNFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N5O5S/c1-10-14-40(19-30-37-25(9)20-46-30)35(45)27-13-11-12-26(17-27)33(43)38-28(15-21(2)3)29(41)16-24(8)32(42)39-31(23(6)7)34(44)36-18-22(4)5/h11-13,17,20-24,28-29,31,41H,10,14-16,18-19H2,1-9H3,(H,36,44)(H,38,43)(H,39,42).
What are the key properties of 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide?
1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 657.92 g/mol, XLogP of 4.95, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69295566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).