methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate

C44H74N10O14 — CID 139124902

IUPACmethyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CC1.COC(=O)CNC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C22H37N5O7/c2*1-21(2,3)34-20(32)24-14(13-26(4)5)18(30)27-11-7-8-15(27)17(29)25-22(9-10-22)19(31)23-12-16(28)33-6/h2*14-15H,7-13H2,1-6H3,(H,23,31)(H,24,32)(H,25,29)/t2*14-,15+/m00/s1
InChIKeyNOZHUHOQWMEGNU-KLTKGGJTSA-N
MW967.13 g/mol
LogP-1.26
Rot. Bonds18

About methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate

methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate (PubChem CID 139124902) has the molecular formula C44H74N10O14 and a molecular weight of 967.13 g/mol. Its IUPAC name is methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate
PubChem CID139124902
Molecular FormulaC44H74N10O14
Molecular Weight967.13 g/mol
Exact Mass966.54
IUPAC Namemethyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CC1.COC(=O)CNC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C22H37N5O7/c2*1-21(2,3)34-20(32)24-14(13-26(4)5)18(30)27-11-7-8-15(27)17(29)25-22(9-10-22)19(31)23-12-16(28)33-6/h2*14-15H,7-13H2,1-6H3,(H,23,31)(H,24,32)(H,25,29)/t2*14-,15+/m00/s1
InChIKeyNOZHUHOQWMEGNU-KLTKGGJTSA-N
XLogP-1.26
TPSA292.76 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.13
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124875
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124893
tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate
CID 123748829
tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 91028099
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate (CID 139124902) is methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate is COC(=O)CNC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CC1.COC(=O)CNC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate?
The InChIKey is NOZHUHOQWMEGNU-KLTKGGJTSA-N. The full InChI is InChI=1S/2C22H37N5O7/c2*1-21(2,3)34-20(32)24-14(13-26(4)5)18(30)27-11-7-8-15(27)17(29)25-22(9-10-22)19(31)23-12-16(28)33-6/h2*14-15H,7-13H2,1-6H3,(H,23,31)(H,24,32)(H,25,29)/t2*14-,15+/m00/s1.
What are the key properties of methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate?
methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate has a molecular weight of 967.13 g/mol, XLogP of -1.26, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]amino]acetate is sourced from PubChem (CID 139124902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).