9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C47H55N5O6S — CID 70429194

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70429194) has the molecular formula C47H55N5O6S and a molecular weight of 818.05 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 70429194
• Molecular Formula: C47H55N5O6S
• Molecular Weight: 818.05 g/mol
• Exact Mass: 817.39
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cscn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C47H55N5O6S/c1-5-30(4)25-48-44(54)24-43(53)40(21-29(2)3)50-46(56)42(23-33-27-59-28-49-33)51-45(55)41(22-32-15-12-14-31-13-6-7-16-34(31)32)52-47(57)58-26-39-37-19-10-8-17-35(37)36-18-9-11-20-38(36)39/h6-20,27-30,39-43,53H,5,21-26H2,1-4H3,(H,48,54)(H,50,56)(H,51,55)(H,52,57)/t30?,40-,41-,42?,43-/m0/s1
• InChIKey: LJZURSGTIPLZND-XERJQDIDSA-N
• XLogP: 6.92
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.05
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70429194) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCC(C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cscn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is LJZURSGTIPLZND-XERJQDIDSA-N. The full InChI is InChI=1S/C47H55N5O6S/c1-5-30(4)25-48-44(54)24-43(53)40(21-29(2)3)50-46(56)42(23-33-27-59-28-49-33)51-45(55)41(22-32-15-12-14-31-13-6-7-16-34(31)32)52-47(57)58-26-39-37-19-10-8-17-35(37)36-18-9-11-20-38(36)39/h6-20,27-30,39-43,53H,5,21-26H2,1-4H3,(H,48,54)(H,50,56)(H,51,55)(H,52,57)/t30?,40-,41-,42?,43-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 818.05 g/mol, XLogP of 6.92, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70429194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).