(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide

C54H76N6O10S2 — CID 5481274

About (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide (PubChem CID 5481274) has the molecular formula C54H76N6O10S2 and a molecular weight of 1033.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
• PubChem CID: 5481274
• Molecular Formula: C54H76N6O10S2
• Molecular Weight: 1033.37 g/mol
• Exact Mass: 1032.51
• IUPAC Name: (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccncc1)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](NC(=O)[C@H](Cc1ccncc1)CS(=O)(=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C54H76N6O10S2/c1-35(2)45(59-49(63)41(29-39-21-25-55-26-22-39)33-71(67,68)53(5,6)7)51(65)57-43(31-37-17-13-11-14-18-37)47(61)48(62)44(32-38-19-15-12-16-20-38)58-52(66)46(36(3)4)60-50(64)42(30-40-23-27-56-28-24-40)34-72(69,70)54(8,9)10/h11-28,35-36,41-48,61-62H,29-34H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t41-,42-,43+,44+,45+,46+,47-,48-/m1/s1
• InChIKey: FBBOJLQFUXLXST-BSVUDGANSA-N
• XLogP: 4.38
• TPSA: 250.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.37
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide (CID 5481274) is (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccncc1)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](NC(=O)[C@H](Cc1ccncc1)CS(=O)(=O)C(C)(C)C)C(C)C.

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

The InChIKey is FBBOJLQFUXLXST-BSVUDGANSA-N. The full InChI is InChI=1S/C54H76N6O10S2/c1-35(2)45(59-49(63)41(29-39-21-25-55-26-22-39)33-71(67,68)53(5,6)7)51(65)57-43(31-37-17-13-11-14-18-37)47(61)48(62)44(32-38-19-15-12-16-20-38)58-52(66)46(36(3)4)60-50(64)42(30-40-23-27-56-28-24-40)34-72(69,70)54(8,9)10/h11-28,35-36,41-48,61-62H,29-34H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t41-,42-,43+,44+,45+,46+,47-,48-/m1/s1.

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

(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide has a molecular weight of 1033.37 g/mol, XLogP of 4.38, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 5481274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).