3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid

C35H57NO4 — CID 134232071

About 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid

3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid (PubChem CID 134232071) has the molecular formula C35H57NO4 and a molecular weight of 555.84 g/mol. Its IUPAC name is 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid
• PubChem CID: 134232071
• Molecular Formula: C35H57NO4
• Molecular Weight: 555.84 g/mol
• Exact Mass: 555.43
• IUPAC Name: 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid
• SMILES: C=C1CCCC/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)NC(C)(C)CCOC(C)(C)CC(=O)O)CC[C@@H]12
• InChI: InChI=1S/C35H57NO4/c1-25-12-8-9-14-27(25)17-18-28-15-11-21-35(7)29(19-20-30(28)35)26(2)13-10-16-31(37)36-33(3,4)22-23-40-34(5,6)24-32(38)39/h17-18,26,29-30H,1,8-16,19-24H2,2-7H3,(H,36,37)(H,38,39)/b27-17-,28-18+/t26-,29-,30+,35-/m1/s1
• InChIKey: ZTYCARBRPNSZHO-SPAHVBLCSA-N
• XLogP: 8.55
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.84
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid?

The IUPAC name of 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid (CID 134232071) is 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid.

What is the SMILES notation for 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid?

The canonical SMILES for 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid is C=C1CCCC/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)NC(C)(C)CCOC(C)(C)CC(=O)O)CC[C@@H]12.

What is the InChIKey of 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid?

The InChIKey is ZTYCARBRPNSZHO-SPAHVBLCSA-N. The full InChI is InChI=1S/C35H57NO4/c1-25-12-8-9-14-27(25)17-18-28-15-11-21-35(7)29(19-20-30(28)35)26(2)13-10-16-31(37)36-33(3,4)22-23-40-34(5,6)24-32(38)39/h17-18,26,29-30H,1,8-16,19-24H2,2-7H3,(H,36,37)(H,38,39)/b27-17-,28-18+/t26-,29-,30+,35-/m1/s1.

What are the key properties of 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid?

3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid has a molecular weight of 555.84 g/mol, XLogP of 8.55, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(5R)-5-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]-3-methylbutoxy]-3-methylbutanoic acid is sourced from PubChem (CID 134232071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).