(1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

C29H52N6O6S — CID 59658805

IUPAC(1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCSC[C@H](NC(=O)OCc1ccn(C)n1)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C29H52N6O6S/c1-17(2)12-22(24(36)13-20(7)26(37)33-25(19(5)6)28(39)30-14-18(3)4)31-27(38)23(16-42-9)32-29(40)41-15-21-10-11-35(8)34-21/h10-11,17-20,22-25,36H,12-16H2,1-9H3,(H,30,39)(H,31,38)(H,32,40)(H,33,37)/t20-,22-,23+,24+,25-/m1/s1
InChIKeyLYHCAVHPNVLHPA-VCXBPWIGSA-N
MW612.84 g/mol
LogP2.21
Rot. Bonds18

About (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

(1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (PubChem CID 59658805) has the molecular formula C29H52N6O6S and a molecular weight of 612.84 g/mol. Its IUPAC name is (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
PubChem CID59658805
Molecular FormulaC29H52N6O6S
Molecular Weight612.84 g/mol
Exact Mass612.37
IUPAC Name(1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCSC[C@H](NC(=O)OCc1ccn(C)n1)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C29H52N6O6S/c1-17(2)12-22(24(36)13-20(7)26(37)33-25(19(5)6)28(39)30-14-18(3)4)31-27(38)23(16-42-9)32-29(40)41-15-21-10-11-35(8)34-21/h10-11,17-20,22-25,36H,12-16H2,1-9H3,(H,30,39)(H,31,38)(H,32,40)(H,33,37)/t20-,22-,23+,24+,25-/m1/s1
InChIKeyLYHCAVHPNVLHPA-VCXBPWIGSA-N
XLogP2.21
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.84
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2-methyl-1,3-oxazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658798
(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
(3,5-dimethylpyrazol-1-yl)methyl N-[(2R)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfinyl-1-oxopropan-2-yl]carbamate
CID 59658771
(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
(4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 163959553
(5-methyl-1,2,4-oxadiazol-3-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658710
(2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658801
benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate
CID 59658681
furan-2-ylmethyl N-[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58730312
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide
CID 58730328
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
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)
CID 159421137

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (CID 59658805) is (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is CSC[C@H](NC(=O)OCc1ccn(C)n1)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCC(C)C)C(C)C.
What is the InChIKey of (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The InChIKey is LYHCAVHPNVLHPA-VCXBPWIGSA-N. The full InChI is InChI=1S/C29H52N6O6S/c1-17(2)12-22(24(36)13-20(7)26(37)33-25(19(5)6)28(39)30-14-18(3)4)31-27(38)23(16-42-9)32-29(40)41-15-21-10-11-35(8)34-21/h10-11,17-20,22-25,36H,12-16H2,1-9H3,(H,30,39)(H,31,38)(H,32,40)(H,33,37)/t20-,22-,23+,24+,25-/m1/s1.
What are the key properties of (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
(1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate has a molecular weight of 612.84 g/mol, XLogP of 2.21, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-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]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59658805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).