methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

C45H74N8O14 — CID 10819697

About methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (PubChem CID 10819697) has the molecular formula C45H74N8O14 and a molecular weight of 951.13 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
• PubChem CID: 10819697
• Molecular Formula: C45H74N8O14
• Molecular Weight: 951.13 g/mol
• Exact Mass: 950.53
• IUPAC Name: methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C45H74N8O14/c1-22(2)17-26(32(56)48-28(20-54)34(58)50-42(5,6)38(62)52-44(9,10)40(64)66-13)46-36(60)30-24-15-16-25(19-24)31(30)37(61)47-27(18-23(3)4)33(57)49-29(21-55)35(59)51-43(7,8)39(63)53-45(11,12)41(65)67-14/h15-16,22-31,54-55H,17-21H2,1-14H3,(H,46,60)(H,47,61)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,62)(H,53,63)/t24-,25+,26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: ZPEJUKPZUNXMNW-TUSWLNAQSA-N
• XLogP: -1.63
• TPSA: 325.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.13
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?

The IUPAC name of methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (CID 10819697) is methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?

The canonical SMILES for methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?

The InChIKey is ZPEJUKPZUNXMNW-TUSWLNAQSA-N. The full InChI is InChI=1S/C45H74N8O14/c1-22(2)17-26(32(56)48-28(20-54)34(58)50-42(5,6)38(62)52-44(9,10)40(64)66-13)46-36(60)30-24-15-16-25(19-24)31(30)37(61)47-27(18-23(3)4)33(57)49-29(21-55)35(59)51-43(7,8)39(63)53-45(11,12)41(65)67-14/h15-16,22-31,54-55H,17-21H2,1-14H3,(H,46,60)(H,47,61)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,62)(H,53,63)/t24-,25+,26-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?

methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate has a molecular weight of 951.13 g/mol, XLogP of -1.63, 24 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 10819697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).