(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

C29H45N5O6 — CID 16756955

IUPAC(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIInChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1
InChIKeySMNXQFKEUFRQPU-BDTNDASRSA-N
MW559.71 g/mol
LogP2.57
Rot. Bonds12

About (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 16756955) has the molecular formula C29H45N5O6 and a molecular weight of 559.71 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID16756955
Molecular FormulaC29H45N5O6
Molecular Weight559.71 g/mol
Exact Mass559.34
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIInChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1
InChIKeySMNXQFKEUFRQPU-BDTNDASRSA-N
XLogP2.57
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid with MolForge

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Related Compounds

Solimastat
CID 9822724
(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 16756623
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 16756957
(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11534748
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 11613998
(2S)-3-[[2-[(3R,5S)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11627754
(2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11699824
(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
CID 11721315
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11721442
(S)-2-benzamido-3-(2-((3R,5S)-1-(benzyloxycarbonyl)-5-((pyridin-2-ylamino)methyl)pyrrolidin-3-yloxy)acetamido)propanoic acid
CID 16756504
(2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226894
(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenylacetyl)amino]butanoic acid
CID 56657710

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (CID 16756955) is (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is SMNXQFKEUFRQPU-BDTNDASRSA-N. The full InChI is InChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 559.71 g/mol, XLogP of 2.57, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 16756955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).