benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C40H55N5O6S — CID 70493141

About benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70493141) has the molecular formula C40H55N5O6S and a molecular weight of 733.98 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 70493141
• Molecular Formula: C40H55N5O6S
• Molecular Weight: 733.98 g/mol
• Exact Mass: 733.39
• IUPAC Name: benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)CNC(=O)C(N)[C@@H](O)[C@H](CC(C)C)C(=O)[C@H](CC1CSCN1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C40H55N5O6S/c1-5-26(4)21-42-39(49)35(41)37(47)32(18-25(2)3)36(46)33(20-30-23-52-24-43-30)44-38(48)34(45-40(50)51-22-27-12-7-6-8-13-27)19-29-16-11-15-28-14-9-10-17-31(28)29/h6-17,25-26,30,32-35,37,43,47H,5,18-24,41H2,1-4H3,(H,42,49)(H,44,48)(H,45,50)/t26?,30?,32-,33+,34+,35?,37+/m1/s1
• InChIKey: IVNVKGQDVCHAJO-LFRPUZSZSA-N
• XLogP: 4.30
• TPSA: 171.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.98
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70493141) is benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCC(C)CNC(=O)C(N)[C@@H](O)[C@H](CC(C)C)C(=O)[C@H](CC1CSCN1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is IVNVKGQDVCHAJO-LFRPUZSZSA-N. The full InChI is InChI=1S/C40H55N5O6S/c1-5-26(4)21-42-39(49)35(41)37(47)32(18-25(2)3)36(46)33(20-30-23-52-24-43-30)44-38(48)34(45-40(50)51-22-27-12-7-6-8-13-27)19-29-16-11-15-28-14-9-10-17-31(28)29/h6-17,25-26,30,32-35,37,43,47H,5,18-24,41H2,1-4H3,(H,42,49)(H,44,48)(H,45,50)/t26?,30?,32-,33+,34+,35?,37+/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 733.98 g/mol, XLogP of 4.30, 19 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,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70493141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).