benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C42H59N5O7S — CID 54158655

About benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 54158655) has the molecular formula C42H59N5O7S and a molecular weight of 778.03 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 54158655
• Molecular Formula: C42H59N5O7S
• Molecular Weight: 778.03 g/mol
• Exact Mass: 777.41
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1CSCN1C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C42H59N5O7S/c1-6-28(4)37(23-48)43-39(50)22-38(49)34(19-27(2)3)44-41(52)36(21-32-25-55-26-47(32)5)45-40(51)35(46-42(53)54-24-29-13-8-7-9-14-29)20-31-17-12-16-30-15-10-11-18-33(30)31/h7-18,27-28,32,34-38,48-49H,6,19-26H2,1-5H3,(H,43,50)(H,44,52)(H,45,51)(H,46,53)/t28-,32?,34-,35-,36-,37+,38-/m0/s1
• InChIKey: OMWCFXGECAOEHE-CGKBTZFNSA-N
• XLogP: 4.36
• TPSA: 169.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.03
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 54158655) is benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1CSCN1C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is OMWCFXGECAOEHE-CGKBTZFNSA-N. The full InChI is InChI=1S/C42H59N5O7S/c1-6-28(4)37(23-48)43-39(50)22-38(49)34(19-27(2)3)44-41(52)36(21-32-25-55-26-47(32)5)45-40(51)35(46-42(53)54-24-29-13-8-7-9-14-29)20-31-17-12-16-30-15-10-11-18-33(30)31/h7-18,27-28,32,34-38,48-49H,6,19-26H2,1-5H3,(H,43,50)(H,44,52)(H,45,51)(H,46,53)/t28-,32?,34-,35-,36-,37+,38-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 778.03 g/mol, XLogP of 4.36, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54158655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).