(3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate

C50H69N5O8 — CID 142110523

About (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate

(3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate (PubChem CID 142110523) has the molecular formula C50H69N5O8 and a molecular weight of 868.13 g/mol. Its IUPAC name is (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate
• PubChem CID: 142110523
• Molecular Formula: C50H69N5O8
• Molecular Weight: 868.13 g/mol
• Exact Mass: 867.51
• IUPAC Name: (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(CC(=O)NCC(=O)N[C@H](C(=O)OCC1=CC(C)CC=C1)c1ccccc1)NC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C50H69N5O8/c1-6-17-39(30-42(56)51-31-43(57)54-45(37-23-11-8-12-24-37)48(60)62-32-34-19-15-18-33(2)28-34)52-46(58)41(29-38-26-16-25-35-20-13-14-27-40(35)38)53-47(59)44(36-21-9-7-10-22-36)55-49(61)63-50(3,4)5/h8,11-12,15-16,19,23-26,28,33,36,39,41,44-45H,6-7,9-10,13-14,17-18,20-22,27,29-32H2,1-5H3,(H,51,56)(H,52,58)(H,53,59)(H,54,57)(H,55,61)/t33?,39?,41-,44-,45-/m0/s1
• InChIKey: PWEDVJZVGBWHOC-TYQXXZDPSA-N
• XLogP: 6.78
• TPSA: 181.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.13
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate?

The IUPAC name of (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate (CID 142110523) is (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate is CCCC(CC(=O)NCC(=O)N[C@H](C(=O)OCC1=CC(C)CC=C1)c1ccccc1)NC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.

What is the InChIKey of (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate?

The InChIKey is PWEDVJZVGBWHOC-TYQXXZDPSA-N. The full InChI is InChI=1S/C50H69N5O8/c1-6-17-39(30-42(56)51-31-43(57)54-45(37-23-11-8-12-24-37)48(60)62-32-34-19-15-18-33(2)28-34)52-46(58)41(29-38-26-16-25-35-20-13-14-27-40(35)38)53-47(59)44(36-21-9-7-10-22-36)55-49(61)63-50(3,4)5/h8,11-12,15-16,19,23-26,28,33,36,39,41,44-45H,6-7,9-10,13-14,17-18,20-22,27,29-32H2,1-5H3,(H,51,56)(H,52,58)(H,53,59)(H,54,57)(H,55,61)/t33?,39?,41-,44-,45-/m0/s1.

What are the key properties of (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate?

(3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate has a molecular weight of 868.13 g/mol, XLogP of 6.78, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 142110523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).