methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C31H50N4O7 — CID 130462393

IUPACmethyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CN
InChIInChI=1S/C31H50N4O7/c1-8-20(2)28(34(4)27(37)19-32)25(40-5)18-26(36)35-16-12-15-24(35)29(41-6)21(3)30(38)33-23(31(39)42-7)17-22-13-10-9-11-14-22/h9-11,13-14,20-21,23-25,28-29H,8,12,15-19,32H2,1-7H3,(H,33,38)/t20?,21?,23?,24-,25?,28?,29?/m0/s1
InChIKeyKSAJQRKUOQNJNH-HRQAYKQKSA-N
MW590.76 g/mol
LogP1.77
Rot. Bonds16

About methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 130462393) has the molecular formula C31H50N4O7 and a molecular weight of 590.76 g/mol. Its IUPAC name is methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
PubChem CID130462393
Molecular FormulaC31H50N4O7
Molecular Weight590.76 g/mol
Exact Mass590.37
IUPAC Namemethyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CN
InChIInChI=1S/C31H50N4O7/c1-8-20(2)28(34(4)27(37)19-32)25(40-5)18-26(36)35-16-12-15-24(35)29(41-6)21(3)30(38)33-23(31(39)42-7)17-22-13-10-9-11-14-22/h9-11,13-14,20-21,23-25,28-29H,8,12,15-19,32H2,1-7H3,(H,33,38)/t20?,21?,23?,24-,25?,28?,29?/m0/s1
InChIKeyKSAJQRKUOQNJNH-HRQAYKQKSA-N
XLogP1.77
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.76
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193
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
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 59818973
[(2R)-1-[[(2R)-1-[[(3S,4R)-3-methoxy-1-[(2R)-2-[(1S,2S)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 137403525
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041
N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-nitroso-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 88950514
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471
methyl 2-[[3-[1-[4-[[5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 158859175
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 134548767
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 135300423
methyl 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118468786
(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 130462393) is methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CN.
What is the InChIKey of methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is KSAJQRKUOQNJNH-HRQAYKQKSA-N. The full InChI is InChI=1S/C31H50N4O7/c1-8-20(2)28(34(4)27(37)19-32)25(40-5)18-26(36)35-16-12-15-24(35)29(41-6)21(3)30(38)33-23(31(39)42-7)17-22-13-10-9-11-14-22/h9-11,13-14,20-21,23-25,28-29H,8,12,15-19,32H2,1-7H3,(H,33,38)/t20?,21?,23?,24-,25?,28?,29?/m0/s1.
What are the key properties of methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 590.76 g/mol, XLogP of 1.77, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 130462393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).