methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate

C40H72N4O7 — CID 177452192

About methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate (PubChem CID 177452192) has the molecular formula C40H72N4O7 and a molecular weight of 721.04 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate
• PubChem CID: 177452192
• Molecular Formula: C40H72N4O7
• Molecular Weight: 721.04 g/mol
• Exact Mass: 720.54
• IUPAC Name: methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@]2(NC(=O)OC(C)(C)C)C[C@H](C)CC[C@H]2C(C)C)C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C40H72N4O7/c1-23(2)19-31(41-36(48)40(44-37(49)51-38(11,12)13)22-28(10)16-18-30(40)26(7)8)33(45)43-39(21-27(9)15-17-29(39)25(5)6)35(47)42-32(20-24(3)4)34(46)50-14/h23-32H,15-22H2,1-14H3,(H,41,48)(H,42,47)(H,43,45)(H,44,49)/t27-,28-,29+,30+,31+,32+,39+,40+/m1/s1
• InChIKey: XNEGZZVTIGYAMP-WMEUADPASA-N
• XLogP: 6.52
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.04
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate?

The IUPAC name of methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate (CID 177452192) is methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@]2(NC(=O)OC(C)(C)C)C[C@H](C)CC[C@H]2C(C)C)C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate?

The InChIKey is XNEGZZVTIGYAMP-WMEUADPASA-N. The full InChI is InChI=1S/C40H72N4O7/c1-23(2)19-31(41-36(48)40(44-37(49)51-38(11,12)13)22-28(10)16-18-30(40)26(7)8)33(45)43-39(21-27(9)15-17-29(39)25(5)6)35(47)42-32(20-24(3)4)34(46)50-14/h23-32H,15-22H2,1-14H3,(H,41,48)(H,42,47)(H,43,45)(H,44,49)/t27-,28-,29+,30+,31+,32+,39+,40+/m1/s1.

What are the key properties of methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate?

methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate has a molecular weight of 721.04 g/mol, XLogP of 6.52, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate is sourced from PubChem (CID 177452192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).