methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate

C30H57N5O9S — CID 166969959

IUPACmethyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NS(=O)(=O)OC)OC)N(C)C(=O)C(NC(=O)C(N)C(C)C)C(C)C
InChIInChI=1S/C30H57N5O9S/c1-12-19(6)26(34(8)30(39)25(18(4)5)32-29(38)24(31)17(2)3)22(42-9)16-23(36)35-15-13-14-21(35)27(43-10)20(7)28(37)33-45(40,41)44-11/h17-22,24-27H,12-16,31H2,1-11H3,(H,32,38)(H,33,37)
InChIKeyUAJBWBCGEZNHDY-UHFFFAOYSA-N
MW663.88 g/mol
LogP1.04
Rot. Bonds18

About methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate

methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate (PubChem CID 166969959) has the molecular formula C30H57N5O9S and a molecular weight of 663.88 g/mol. Its IUPAC name is methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate.

Molecular Properties

Compound Namemethyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate
PubChem CID166969959
Molecular FormulaC30H57N5O9S
Molecular Weight663.88 g/mol
Exact Mass663.39
IUPAC Namemethyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NS(=O)(=O)OC)OC)N(C)C(=O)C(NC(=O)C(N)C(C)C)C(C)C
InChIInChI=1S/C30H57N5O9S/c1-12-19(6)26(34(8)30(39)25(18(4)5)32-29(38)24(31)17(2)3)22(42-9)16-23(36)35-15-13-14-21(35)27(43-10)20(7)28(37)33-45(40,41)44-11/h17-22,24-27H,12-16,31H2,1-11H3,(H,32,38)(H,33,37)
InChIKeyUAJBWBCGEZNHDY-UHFFFAOYSA-N
XLogP1.04
TPSA186.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.88
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate with MolForge

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Related Compounds

methyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 118585334
(2S)-N-[(3R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 126542037
(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 118937272
(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 118937248
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 130293079
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-hydroxypropanoate
CID 130238501
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 118016269
3-[1-[4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 123664069
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[(2-hydroxy-5-methyl-4-oxohexan-3-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166736909
(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 118937255
methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 135352895
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[(4-aminophenyl)methylsulfonylamino]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 154971179

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate?
The IUPAC name of methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate (CID 166969959) is methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate.
What is the SMILES notation for methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate?
The canonical SMILES for methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NS(=O)(=O)OC)OC)N(C)C(=O)C(NC(=O)C(N)C(C)C)C(C)C.
What is the InChIKey of methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate?
The InChIKey is UAJBWBCGEZNHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N5O9S/c1-12-19(6)26(34(8)30(39)25(18(4)5)32-29(38)24(31)17(2)3)22(42-9)16-23(36)35-15-13-14-21(35)27(43-10)20(7)28(37)33-45(40,41)44-11/h17-22,24-27H,12-16,31H2,1-11H3,(H,32,38)(H,33,37).
What are the key properties of methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate?
methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate has a molecular weight of 663.88 g/mol, XLogP of 1.04, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate is sourced from PubChem (CID 166969959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).