(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

C₃₀H₄₇N₅O₇ — CID 16756957

About (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

(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 (PubChem CID 16756957) has the molecular formula C₃₀H₄₇N₅O₇ and a molecular weight of 589.73 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 16756957
• Molecular Formula: C₃₀H₄₇N₅O₇
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.35
• IUPAC Name: (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
• SMILES: COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C30H47N5O7/c1-29(2,3)15-26(37)35-18-22(13-20(35)16-32-24-14-21(41-5)9-12-31-24)42-19-25(36)33-17-23(27(38)39)34-28(40)30(4)10-7-6-8-11-30/h9,12,14,20,22-23H,6-8,10-11,13,15-19H2,1-5H3,(H,31,32)(H,33,36)(H,34,40)(H,38,39)/t20-,22+,23-/m0/s1
• InChIKey: LTEAZKWKEALJQD-WWNPGLIZSA-N
• XLogP: 2.58
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1.

What is the InChIKey of (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?

The InChIKey is LTEAZKWKEALJQD-WWNPGLIZSA-N. The full InChI is InChI=1S/C30H47N5O7/c1-29(2,3)15-26(37)35-18-22(13-20(35)16-32-24-14-21(41-5)9-12-31-24)42-19-25(36)33-17-23(27(38)39)34-28(40)30(4)10-7-6-8-11-30/h9,12,14,20,22-23H,6-8,10-11,13,15-19H2,1-5H3,(H,31,32)(H,33,36)(H,34,40)(H,38,39)/t20-,22+,23-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 589.73 g/mol, XLogP of 2.58, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 16756957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16756957 — identifiers, structure, computed properties (public domain)

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