4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C42H63N5O11 — CID 3035425

About 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 3035425) has the molecular formula C42H63N5O11 and a molecular weight of 813.99 g/mol. Its IUPAC name is 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• PubChem CID: 3035425
• Molecular Formula: C42H63N5O11
• Molecular Weight: 813.99 g/mol
• Exact Mass: 813.45
• IUPAC Name: 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• SMILES: CC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)N[C@](C)(CC1CNc3ccccc31)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C35H46N4O6.C7H17NO5/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-13,23-24,27-28,36H,14-21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42);4-13H,2-3H2,1H3/t23?,24-,27+,28?,34-,35-;4-,5+,6+,7+/m10/s1
• InChIKey: VGYSYZANPWJYKO-FRZSCPOQSA-N
• XLogP: 1.77
• TPSA: 259.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.99
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

The IUPAC name of 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 3035425) is 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

What is the SMILES notation for 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

The canonical SMILES for 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)N[C@](C)(CC1CNc3ccccc31)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

The InChIKey is VGYSYZANPWJYKO-FRZSCPOQSA-N. The full InChI is InChI=1S/C35H46N4O6.C7H17NO5/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-13,23-24,27-28,36H,14-21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42);4-13H,2-3H2,1H3/t23?,24-,27+,28?,34-,35-;4-,5+,6+,7+/m10/s1.

What are the key properties of 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 813.99 g/mol, XLogP of 1.77, 18 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 3035425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).