(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid

C25H45N3O6 — CID 40825890

About (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid

(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 40825890) has the molecular formula C25H45N3O6 and a molecular weight of 483.65 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
• PubChem CID: 40825890
• Molecular Formula: C25H45N3O6
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.33
• IUPAC Name: (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)CC1)C(=O)O
• InChI: InChI=1S/C25H45N3O6/c1-8-15(3)19(28-24(33)34-25(5,6)7)22(30)26-14-17-10-12-18(13-11-17)21(29)27-20(23(31)32)16(4)9-2/h15-20H,8-14H2,1-7H3,(H,26,30)(H,27,29)(H,28,33)(H,31,32)/t15-,16-,17?,18?,19+,20+/m1/s1
• InChIKey: VMYAOGINVNZJQD-WURUQICCSA-N
• XLogP: 3.46
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?

The IUPAC name of (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid (CID 40825890) is (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?

The canonical SMILES for (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid is CC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)CC1)C(=O)O.

What is the InChIKey of (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?

The InChIKey is VMYAOGINVNZJQD-WURUQICCSA-N. The full InChI is InChI=1S/C25H45N3O6/c1-8-15(3)19(28-24(33)34-25(5,6)7)22(30)26-14-17-10-12-18(13-11-17)21(29)27-20(23(31)32)16(4)9-2/h15-20H,8-14H2,1-7H3,(H,26,30)(H,27,29)(H,28,33)(H,31,32)/t15-,16-,17?,18?,19+,20+/m1/s1.

What are the key properties of (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?

(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 483.65 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 40825890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).