methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate

C45H83N7O10 — CID 102446280

About methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate

methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate (PubChem CID 102446280) has the molecular formula C45H83N7O10 and a molecular weight of 882.20 g/mol. Its IUPAC name is methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate
• PubChem CID: 102446280
• Molecular Formula: C45H83N7O10
• Molecular Weight: 882.20 g/mol
• Exact Mass: 881.62
• IUPAC Name: methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate
• SMILES: COC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)NC(=O)C[C@H](NC(=O)C[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C45H83N7O10/c1-26(2)17-33(48-37(53)19-30(9)47-41(57)25-36(29(7)8)51-44(60)62-45(12,13)14)22-42(58)52(15)32(11)21-39(55)50-35(28(5)6)24-40(56)46-31(10)20-38(54)49-34(18-27(3)4)23-43(59)61-16/h26-36H,17-25H2,1-16H3,(H,46,56)(H,47,57)(H,48,53)(H,49,54)(H,50,55)(H,51,60)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: XXANOTBHRGGROL-QJCLFNHPSA-N
• XLogP: 4.50
• TPSA: 230.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.20
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate?

The IUPAC name of methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate (CID 102446280) is methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate.

What is the SMILES notation for methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate?

The canonical SMILES for methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate is COC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)NC(=O)C[C@H](NC(=O)C[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.

What is the InChIKey of methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate?

The InChIKey is XXANOTBHRGGROL-QJCLFNHPSA-N. The full InChI is InChI=1S/C45H83N7O10/c1-26(2)17-33(48-37(53)19-30(9)47-41(57)25-36(29(7)8)51-44(60)62-45(12,13)14)22-42(58)52(15)32(11)21-39(55)50-35(28(5)6)24-40(56)46-31(10)20-38(54)49-34(18-27(3)4)23-43(59)61-16/h26-36H,17-25H2,1-16H3,(H,46,56)(H,47,57)(H,48,53)(H,49,54)(H,50,55)(H,51,60)/t30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate?

methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate has a molecular weight of 882.20 g/mol, XLogP of 4.50, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate is sourced from PubChem (CID 102446280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).