2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid

C33H38N4O5 — CID 10580443

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(c2ccc(OCc3ccccc3)cc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C33H38N4O5/c1-33(2,32(41)37-18-16-22(17-19-37)20-28(38)39)29(36-31(40)26-10-8-25(9-11-26)30(34)35)24-12-14-27(15-13-24)42-21-23-6-4-3-5-7-23/h3-15,22,29H,16-21H2,1-2H3,(H3,34,35)(H,36,40)(H,38,39)
InChIKeyKOMNCIPUWIISBG-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.76
Rot. Bonds11

About 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid (PubChem CID 10580443) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
PubChem CID10580443
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(c2ccc(OCc3ccccc3)cc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C33H38N4O5/c1-33(2,32(41)37-18-16-22(17-19-37)20-28(38)39)29(36-31(40)26-10-8-25(9-11-26)30(34)35)24-12-14-27(15-13-24)42-21-23-6-4-3-5-7-23/h3-15,22,29H,16-21H2,1-2H3,(H3,34,35)(H,36,40)(H,38,39)
InChIKeyKOMNCIPUWIISBG-UHFFFAOYSA-N
XLogP4.76
TPSA145.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
CID 10745059
methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate
CID 10697113
2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
CID 22941985
3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10812449
2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid
CID 120515316
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
2-[4-(aminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 68551003
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid (CID 10580443) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(c2ccc(OCc3ccccc3)cc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid?
The InChIKey is KOMNCIPUWIISBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-33(2,32(41)37-18-16-22(17-19-37)20-28(38)39)29(36-31(40)26-10-8-25(9-11-26)30(34)35)24-12-14-27(15-13-24)42-21-23-6-4-3-5-7-23/h3-15,22,29H,16-21H2,1-2H3,(H3,34,35)(H,36,40)(H,38,39).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid has a molecular weight of 570.69 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10580443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).