methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

C47H70N6O8 — CID 139035064

About methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 139035064) has the molecular formula C47H70N6O8 and a molecular weight of 847.11 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 139035064
• Molecular Formula: C47H70N6O8
• Molecular Weight: 847.11 g/mol
• Exact Mass: 846.53
• IUPAC Name: methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
• SMILES: COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C1CC2CCC1C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C47H70N6O8/c1-29(2)24-37(45(59)49-36(43(57)52-39(28-54)46(60)61-8)16-12-13-23-53(7)40-27-32-17-18-34(40)25-32)50-41(55)30(3)48-44(58)38(26-31-14-10-9-11-15-31)51-42(56)33-19-21-35(22-20-33)47(4,5)6/h9-11,14-15,19-22,29-30,32,34,36-40,54H,12-13,16-18,23-28H2,1-8H3,(H,48,58)(H,49,59)(H,50,55)(H,51,56)(H,52,57)/t30-,32?,34?,36-,37-,38-,39-,40?/m0/s1
• InChIKey: UKWNWTBRKZUHGX-GKUWNYOMSA-N
• XLogP: 3.79
• TPSA: 195.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.11
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (CID 139035064) is methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C1CC2CCC1C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The InChIKey is UKWNWTBRKZUHGX-GKUWNYOMSA-N. The full InChI is InChI=1S/C47H70N6O8/c1-29(2)24-37(45(59)49-36(43(57)52-39(28-54)46(60)61-8)16-12-13-23-53(7)40-27-32-17-18-34(40)25-32)50-41(55)30(3)48-44(58)38(26-31-14-10-9-11-15-31)51-42(56)33-19-21-35(22-20-33)47(4,5)6/h9-11,14-15,19-22,29-30,32,34,36-40,54H,12-13,16-18,23-28H2,1-8H3,(H,48,58)(H,49,59)(H,50,55)(H,51,56)(H,52,57)/t30-,32?,34?,36-,37-,38-,39-,40?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 847.11 g/mol, XLogP of 3.79, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 139035064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).