[[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid

C32H57N7O8 — CID 68618423

IUPAC[[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
SMILESCOC(Cn1nc(C)cc1C)C(=O)NN(CCC(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(C(=O)NCC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C32H57N7O8/c1-18(2)13-24(25(40)14-21(7)29(42)35-28(20(5)6)31(44)33-16-19(3)4)34-27(41)11-12-38(32(45)46)37-30(43)26(47-10)17-39-23(9)15-22(8)36-39/h15,18-21,24-26,28,40H,11-14,16-17H2,1-10H3,(H,33,44)(H,34,41)(H,35,42)(H,37,43)(H,45,46)/t21-,24+,25+,26?,28?/m1/s1
InChIKeyXEOSLKFLIGKRMK-CJBBUIQZSA-N
MW667.85 g/mol
LogP1.75
Rot. Bonds19

About [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid

[[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid (PubChem CID 68618423) has the molecular formula C32H57N7O8 and a molecular weight of 667.85 g/mol. Its IUPAC name is [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
PubChem CID68618423
Molecular FormulaC32H57N7O8
Molecular Weight667.85 g/mol
Exact Mass667.43
IUPAC Name[[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
SMILESCOC(Cn1nc(C)cc1C)C(=O)NN(CCC(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(C(=O)NCC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C32H57N7O8/c1-18(2)13-24(25(40)14-21(7)29(42)35-28(20(5)6)31(44)33-16-19(3)4)34-27(41)11-12-38(32(45)46)37-30(43)26(47-10)17-39-23(9)15-22(8)36-39/h15,18-21,24-26,28,40H,11-14,16-17H2,1-10H3,(H,33,44)(H,34,41)(H,35,42)(H,37,43)(H,45,46)/t21-,24+,25+,26?,28?/m1/s1
InChIKeyXEOSLKFLIGKRMK-CJBBUIQZSA-N
XLogP1.75
TPSA204.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
The IUPAC name of [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid (CID 68618423) is [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid.
What is the SMILES notation for [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
The canonical SMILES for [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid is COC(Cn1nc(C)cc1C)C(=O)NN(CCC(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(C(=O)NCC(C)C)C(C)C)C(=O)O.
What is the InChIKey of [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
The InChIKey is XEOSLKFLIGKRMK-CJBBUIQZSA-N. The full InChI is InChI=1S/C32H57N7O8/c1-18(2)13-24(25(40)14-21(7)29(42)35-28(20(5)6)31(44)33-16-19(3)4)34-27(41)11-12-38(32(45)46)37-30(43)26(47-10)17-39-23(9)15-22(8)36-39/h15,18-21,24-26,28,40H,11-14,16-17H2,1-10H3,(H,33,44)(H,34,41)(H,35,42)(H,37,43)(H,45,46)/t21-,24+,25+,26?,28?/m1/s1.
What are the key properties of [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
[[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid has a molecular weight of 667.85 g/mol, XLogP of 1.75, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68618423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).