methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate

C25H35IN4O6 — CID 167180869

IUPACmethyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(I)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C25H35IN4O6/c1-25(2,3)13-22(33)30-11-5-6-19(30)23(34)28-14-20(31)27-15-21(32)29-18(24(35)36-4)12-16-7-9-17(26)10-8-16/h7-10,18-19H,5-6,11-15H2,1-4H3,(H,27,31)(H,28,34)(H,29,32)/t18?,19-/m0/s1
InChIKeyUZGXZSRDTCAQHL-GGYWPGCISA-N
MW614.48 g/mol
LogP1.15
Rot. Bonds10

About methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate

methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate (PubChem CID 167180869) has the molecular formula C25H35IN4O6 and a molecular weight of 614.48 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate
PubChem CID167180869
Molecular FormulaC25H35IN4O6
Molecular Weight614.48 g/mol
Exact Mass614.16
IUPAC Namemethyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(I)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C25H35IN4O6/c1-25(2,3)13-22(33)30-11-5-6-19(30)23(34)28-14-20(31)27-15-21(32)29-18(24(35)36-4)12-16-7-9-17(26)10-8-16/h7-10,18-19H,5-6,11-15H2,1-4H3,(H,27,31)(H,28,34)(H,29,32)/t18?,19-/m0/s1
InChIKeyUZGXZSRDTCAQHL-GGYWPGCISA-N
XLogP1.15
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.48
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2S)-2-[[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99783192
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071501
methyl 2-[[2-(cyclopropanecarbonylamino)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 166250259
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
CID 53495893
CID 53495893
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate?
The IUPAC name of methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate (CID 167180869) is methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate.
What is the SMILES notation for methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate?
The canonical SMILES for methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate is COC(=O)C(Cc1ccc(I)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate?
The InChIKey is UZGXZSRDTCAQHL-GGYWPGCISA-N. The full InChI is InChI=1S/C25H35IN4O6/c1-25(2,3)13-22(33)30-11-5-6-19(30)23(34)28-14-20(31)27-15-21(32)29-18(24(35)36-4)12-16-7-9-17(26)10-8-16/h7-10,18-19H,5-6,11-15H2,1-4H3,(H,27,31)(H,28,34)(H,29,32)/t18?,19-/m0/s1.
What are the key properties of methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate?
methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate has a molecular weight of 614.48 g/mol, XLogP of 1.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 167180869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).