2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C39H66N6O8 — CID 155190360

IUPAC2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)N
InChIInChI=1S/C39H66N6O8/c1-12-24(4)34(44(9)38(49)32(26(6)40)42-37(48)33(23(2)3)43(7)8)30(52-10)22-31(46)45-20-16-19-29(45)35(53-11)25(5)36(47)41-28(39(50)51)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22,40H2,1-11H3,(H,41,47)(H,42,48)(H,50,51)/t24?,25?,26?,28?,29-,30?,32?,33?,34?,35?/m0/s1
InChIKeyUSIQSRWHQUXVNU-WNULWENWSA-N
MW746.99 g/mol
LogP2.14
Rot. Bonds21

About 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 155190360) has the molecular formula C39H66N6O8 and a molecular weight of 746.99 g/mol. Its IUPAC name is 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID155190360
Molecular FormulaC39H66N6O8
Molecular Weight746.99 g/mol
Exact Mass746.49
IUPAC Name2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)N
InChIInChI=1S/C39H66N6O8/c1-12-24(4)34(44(9)38(49)32(26(6)40)42-37(48)33(23(2)3)43(7)8)30(52-10)22-31(46)45-20-16-19-29(45)35(53-11)25(5)36(47)41-28(39(50)51)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22,40H2,1-11H3,(H,41,47)(H,42,48)(H,50,51)/t24?,25?,26?,28?,29-,30?,32?,33?,34?,35?/m0/s1
InChIKeyUSIQSRWHQUXVNU-WNULWENWSA-N
XLogP2.14
TPSA183.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.99
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 130195136
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146203949
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531658
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174245038
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]pent-4-ynoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531599
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146203942
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 56841603
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833
methyl 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122531633
N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531643
2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 175818730

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 155190360) is 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)N.
What is the InChIKey of 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is USIQSRWHQUXVNU-WNULWENWSA-N. The full InChI is InChI=1S/C39H66N6O8/c1-12-24(4)34(44(9)38(49)32(26(6)40)42-37(48)33(23(2)3)43(7)8)30(52-10)22-31(46)45-20-16-19-29(45)35(53-11)25(5)36(47)41-28(39(50)51)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22,40H2,1-11H3,(H,41,47)(H,42,48)(H,50,51)/t24?,25?,26?,28?,29-,30?,32?,33?,34?,35?/m0/s1.
What are the key properties of 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 746.99 g/mol, XLogP of 2.14, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155190360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).