methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C41H68N6O10 — CID 100916154

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 100916154) has the molecular formula C41H68N6O10 and a molecular weight of 805.03 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 100916154
• Molecular Formula: C41H68N6O10
• Molecular Weight: 805.03 g/mol
• Exact Mass: 804.50
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)C(C)C)[C@@H]2C=C[C@H]1C2)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C41H68N6O10/c1-18(2)28(36(50)44-30(20(5)6)38(52)46-32(22(9)10)40(54)56-13)42-34(48)26-24-15-16-25(17-24)27(26)35(49)43-29(19(3)4)37(51)45-31(21(7)8)39(53)47-33(23(11)12)41(55)57-14/h15-16,18-33H,17H2,1-14H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: KHLUDRSJUQPDDO-MHLYSHOOSA-N
• XLogP: 1.62
• TPSA: 227.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.03
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 100916154) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)C(C)C)[C@@H]2C=C[C@H]1C2)C(C)C)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is KHLUDRSJUQPDDO-MHLYSHOOSA-N. The full InChI is InChI=1S/C41H68N6O10/c1-18(2)28(36(50)44-30(20(5)6)38(52)46-32(22(9)10)40(54)56-13)42-34(48)26-24-15-16-25(17-24)27(26)35(49)43-29(19(3)4)37(51)45-31(21(7)8)39(53)47-33(23(11)12)41(55)57-14/h15-16,18-33H,17H2,1-14H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 805.03 g/mol, XLogP of 1.62, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 100916154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).