1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C35H47N5O5 — CID 75984688

IUPAC1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cccc(OC)c2)CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C35H47N5O5/c1-22(36-2)32(41)39-31(24-12-5-4-6-13-24)35(44)40-21-26(37-33(42)25-15-9-16-27(19-25)45-3)20-30(40)34(43)38-29-18-10-14-23-11-7-8-17-28(23)29/h7-9,11,15-17,19,22,24,26,29-31,36H,4-6,10,12-14,18,20-21H2,1-3H3,(H,37,42)(H,38,43)(H,39,41)
InChIKeyZMUFVCGAYRULNW-UHFFFAOYSA-N
MW617.79 g/mol
LogP3.26
Rot. Bonds10

About 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 75984688) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
PubChem CID75984688
Molecular FormulaC35H47N5O5
Molecular Weight617.79 g/mol
Exact Mass617.36
IUPAC Name1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cccc(OC)c2)CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C35H47N5O5/c1-22(36-2)32(41)39-31(24-12-5-4-6-13-24)35(44)40-21-26(37-33(42)25-15-9-16-27(19-25)45-3)20-30(40)34(43)38-29-18-10-14-23-11-7-8-17-28(23)29/h7-9,11,15-17,19,22,24,26,29-31,36H,4-6,10,12-14,18,20-21H2,1-3H3,(H,37,42)(H,38,43)(H,39,41)
InChIKeyZMUFVCGAYRULNW-UHFFFAOYSA-N
XLogP3.26
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.79
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[(3-methoxybenzoyl)amino]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 156857481
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
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
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
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
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
(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 176586838
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
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44514974
7-N-[(3S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,7-dicarboxamide;dihydrochloride
CID 53233920
1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 76772716

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 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) is 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cccc(OC)c2)CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1.
What is the InChIKey of 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is ZMUFVCGAYRULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-22(36-2)32(41)39-31(24-12-5-4-6-13-24)35(44)40-21-26(37-33(42)25-15-9-16-27(19-25)45-3)20-30(40)34(43)38-29-18-10-14-23-11-7-8-17-28(23)29/h7-9,11,15-17,19,22,24,26,29-31,36H,4-6,10,12-14,18,20-21H2,1-3H3,(H,37,42)(H,38,43)(H,39,41).
What are the key properties of 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 617.79 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75984688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).