3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid

C28H39N5O6 — CID 70089160

IUPAC3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CC(=O)N(C)CCCN(C)C(=O)N(C)CC(C)C(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H39N5O6/c1-19-10-7-8-11-22(19)29-27(37)30-23-13-12-21(16-24(23)39-6)17-25(34)31(3)14-9-15-32(4)28(38)33(5)18-20(2)26(35)36/h7-8,10-13,16,20H,9,14-15,17-18H2,1-6H3,(H,35,36)(H2,29,30,37)
InChIKeyYAORGSZSIVUXNJ-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.74
Rot. Bonds12

About 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid

3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 70089160) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
PubChem CID70089160
Molecular FormulaC28H39N5O6
Molecular Weight541.65 g/mol
Exact Mass541.29
IUPAC Name3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CC(=O)N(C)CCCN(C)C(=O)N(C)CC(C)C(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H39N5O6/c1-19-10-7-8-11-22(19)29-27(37)30-23-13-12-21(16-24(23)39-6)17-25(34)31(3)14-9-15-32(4)28(38)33(5)18-20(2)26(35)36/h7-8,10-13,16,20H,9,14-15,17-18H2,1-6H3,(H,35,36)(H2,29,30,37)
InChIKeyYAORGSZSIVUXNJ-UHFFFAOYSA-N
XLogP3.74
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid
CID 57213491
3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid
CID 70137953
3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid
CID 70086070
4-amino-3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl-methylamino]propyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 54308070
2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid
CID 18755704
2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 20738032
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide
CID 20737948
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247
3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
CID 70088943
2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid
CID 21077916

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid (CID 70089160) is 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid is COc1cc(CC(=O)N(C)CCCN(C)C(=O)N(C)CC(C)C(=O)O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is YAORGSZSIVUXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-19-10-7-8-11-22(19)29-27(37)30-23-13-12-21(16-24(23)39-6)17-25(34)31(3)14-9-15-32(4)28(38)33(5)18-20(2)26(35)36/h7-8,10-13,16,20H,9,14-15,17-18H2,1-6H3,(H,35,36)(H2,29,30,37).
What are the key properties of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 541.65 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 70089160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).