3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane

C33H58N4O6 — CID 144736683

IUPAC3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)CN
InChIInChI=1S/C30H50N4O6.C3H8/c1-8-19(2)27(33(5)26(36)18-31)24(39-6)17-25(35)34-16-12-15-23(34)29(40-7)20(3)30(38)32-21(4)28(37)22-13-10-9-11-14-22;1-3-2/h9-11,13-14,19-21,23-24,27-29,37H,8,12,15-18,31H2,1-7H3,(H,32,38);3H2,1-2H3/t19?,20?,21-,23?,24?,27?,28?,29?;/m1./s1
InChIKeyYVKRASLVNOFATM-PCCVNHKNSA-N
MW606.85 g/mol
LogP3.52
Rot. Bonds15

About 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane

3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane (PubChem CID 144736683) has the molecular formula C33H58N4O6 and a molecular weight of 606.85 g/mol. Its IUPAC name is 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane.

Molecular Properties

Compound Name3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
PubChem CID144736683
Molecular FormulaC33H58N4O6
Molecular Weight606.85 g/mol
Exact Mass606.44
IUPAC Name3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)CN
InChIInChI=1S/C30H50N4O6.C3H8/c1-8-19(2)27(33(5)26(36)18-31)24(39-6)17-25(35)34-16-12-15-23(34)29(40-7)20(3)30(38)32-21(4)28(37)22-13-10-9-11-14-22;1-3-2/h9-11,13-14,19-21,23-24,27-29,37H,8,12,15-18,31H2,1-7H3,(H,32,38);3H2,1-2H3/t19?,20?,21-,23?,24?,27?,28?,29?;/m1./s1
InChIKeyYVKRASLVNOFATM-PCCVNHKNSA-N
XLogP3.52
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.85
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4S,5S)-1-[(2S)-2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 156544716
N-[(3R,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 174253820
N-[(5S)-1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805996
N-[(4S,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134408401
2-amino-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 135219762
(2S)-2-amino-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118687248
methyl N-[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 137465362
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide
CID 129093463
(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 129180145
(2S)-2-[[(2S)-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 172576691
9H-fluoren-9-ylmethyl N-[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate
CID 129093148
[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 166791774

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?
The IUPAC name of 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane (CID 144736683) is 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane.
What is the SMILES notation for 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?
The canonical SMILES for 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)CN.
What is the InChIKey of 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?
The InChIKey is YVKRASLVNOFATM-PCCVNHKNSA-N. The full InChI is InChI=1S/C30H50N4O6.C3H8/c1-8-19(2)27(33(5)26(36)18-31)24(39-6)17-25(35)34-16-12-15-23(34)29(40-7)20(3)30(38)32-21(4)28(37)22-13-10-9-11-14-22;1-3-2/h9-11,13-14,19-21,23-24,27-29,37H,8,12,15-18,31H2,1-7H3,(H,32,38);3H2,1-2H3/t19?,20?,21-,23?,24?,27?,28?,29?;/m1./s1.
What are the key properties of 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?
3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane has a molecular weight of 606.85 g/mol, XLogP of 3.52, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane is sourced from PubChem (CID 144736683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).