(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide

C64H82N4O10S2 — CID 5481269

About (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide

(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide (PubChem CID 5481269) has the molecular formula C64H82N4O10S2 and a molecular weight of 1131.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide
• PubChem CID: 5481269
• Molecular Formula: C64H82N4O10S2
• Molecular Weight: 1131.51 g/mol
• Exact Mass: 1130.55
• IUPAC Name: (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide
• SMILES: CCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC)NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C64H82N4O10S2/c1-9-23-53(65-59(71)49(41-79(75,76)63(3,4)5)39-47-33-21-31-45-29-17-19-35-51(45)47)61(73)67-55(37-43-25-13-11-14-26-43)57(69)58(70)56(38-44-27-15-12-16-28-44)68-62(74)54(24-10-2)66-60(72)50(42-80(77,78)64(6,7)8)40-48-34-22-32-46-30-18-20-36-52(46)48/h11-22,25-36,49-50,53-58,69-70H,9-10,23-24,37-42H2,1-8H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1
• InChIKey: HTQXUANCQYWUAE-GUGFCMTPSA-N
• XLogP: 8.18
• TPSA: 225.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.51
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide (CID 5481269) is (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide is CCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC)NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide?

The InChIKey is HTQXUANCQYWUAE-GUGFCMTPSA-N. The full InChI is InChI=1S/C64H82N4O10S2/c1-9-23-53(65-59(71)49(41-79(75,76)63(3,4)5)39-47-33-21-31-45-29-17-19-35-51(45)47)61(73)67-55(37-43-25-13-11-14-26-43)57(69)58(70)56(38-44-27-15-12-16-28-44)68-62(74)54(24-10-2)66-60(72)50(42-80(77,78)64(6,7)8)40-48-34-22-32-46-30-18-20-36-52(46)48/h11-22,25-36,49-50,53-58,69-70H,9-10,23-24,37-42H2,1-8H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide has a molecular weight of 1131.51 g/mol, XLogP of 8.18, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide is sourced from PubChem (CID 5481269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).