9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate

C46H58N4O7S — CID 166565620

About 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate (PubChem CID 166565620) has the molecular formula C46H58N4O7S and a molecular weight of 811.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate
• PubChem CID: 166565620
• Molecular Formula: C46H58N4O7S
• Molecular Weight: 811.06 g/mol
• Exact Mass: 810.40
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](O)[C@@H](C)C(=O)NC(Cc1ccccc1)c1ncc(COC)s1)OC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C46H58N4O7S/c1-7-29(2)42(49(4)46(54)57-28-37-35-20-13-11-18-33(35)34-19-12-14-21-36(34)37)40(56-6)25-41(51)50-23-15-22-39(50)43(52)30(3)44(53)48-38(24-31-16-9-8-10-17-31)45-47-26-32(58-45)27-55-5/h8-14,16-21,26,29-30,37-40,42-43,52H,7,15,22-25,27-28H2,1-6H3,(H,48,53)/t29-,30+,38?,39-,40+,42-,43+/m0/s1
• InChIKey: YKPXKIBGRYDJNT-SYEGOMQTSA-N
• XLogP: 7.38
• TPSA: 130.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.06
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate (CID 166565620) is 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](O)[C@@H](C)C(=O)NC(Cc1ccccc1)c1ncc(COC)s1)OC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate?

The InChIKey is YKPXKIBGRYDJNT-SYEGOMQTSA-N. The full InChI is InChI=1S/C46H58N4O7S/c1-7-29(2)42(49(4)46(54)57-28-37-35-20-13-11-18-33(35)34-19-12-14-21-36(34)37)40(56-6)25-41(51)50-23-15-22-39(50)43(52)30(3)44(53)48-38(24-31-16-9-8-10-17-31)45-47-26-32(58-45)27-55-5/h8-14,16-21,26,29-30,37-40,42-43,52H,7,15,22-25,27-28H2,1-6H3,(H,48,53)/t29-,30+,38?,39-,40+,42-,43+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate has a molecular weight of 811.06 g/mol, XLogP of 7.38, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 166565620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).