4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid

C35H45N5O6 — CID 123471402

IUPAC4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)O)cc2)CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C35H45N5O6/c1-21(36-2)31(41)39-30(23-10-4-3-5-11-23)34(44)40-20-26(37-32(42)24-15-17-25(18-16-24)35(45)46)19-29(40)33(43)38-28-14-8-12-22-9-6-7-13-27(22)28/h6-7,9,13,15-18,21,23,26,28-30,36H,3-5,8,10-12,14,19-20H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)(H,45,46)
InChIKeyBHWMLSAVMFFEQB-UHFFFAOYSA-N
MW631.77 g/mol
LogP2.95
Rot. Bonds10

About 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid

4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid (PubChem CID 123471402) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
PubChem CID123471402
Molecular FormulaC35H45N5O6
Molecular Weight631.77 g/mol
Exact Mass631.34
IUPAC Name4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)O)cc2)CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C35H45N5O6/c1-21(36-2)31(41)39-30(23-10-4-3-5-11-23)34(44)40-20-26(37-32(42)24-15-17-25(18-16-24)35(45)46)19-29(40)33(43)38-28-14-8-12-22-9-6-7-13-27(22)28/h6-7,9,13,15-18,21,23,26,28-30,36H,3-5,8,10-12,14,19-20H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)(H,45,46)
InChIKeyBHWMLSAVMFFEQB-UHFFFAOYSA-N
XLogP2.95
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 90089687
4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143889066
5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 53232484
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44513774
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 75984688
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 53234712
4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123588656
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88942501
2-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-6-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 143537771
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44515277
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88942504

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid (CID 123471402) is 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)O)cc2)CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1.
What is the InChIKey of 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is BHWMLSAVMFFEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-21(36-2)31(41)39-30(23-10-4-3-5-11-23)34(44)40-20-26(37-32(42)24-15-17-25(18-16-24)35(45)46)19-29(40)33(43)38-28-14-8-12-22-9-6-7-13-27(22)28/h6-7,9,13,15-18,21,23,26,28-30,36H,3-5,8,10-12,14,19-20H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)(H,45,46).
What are the key properties of 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 631.77 g/mol, XLogP of 2.95, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 123471402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).