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

C56H68N6O10S2 — CID 45485330

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

(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide (PubChem CID 45485330) has the molecular formula C56H68N6O10S2 and a molecular weight of 1049.33 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide
• PubChem CID: 45485330
• Molecular Formula: C56H68N6O10S2
• Molecular Weight: 1049.33 g/mol
• Exact Mass: 1048.44
• IUPAC Name: (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)C(C)C
• InChI: InChI=1S/C56H68N6O10S2/c1-35(2)49(59-53(65)47(61-73(5,69)70)33-41-27-17-25-39-23-13-15-29-43(39)41)55(67)57-45(31-37-19-9-7-10-20-37)51(63)52(64)46(32-38-21-11-8-12-22-38)58-56(68)50(36(3)4)60-54(66)48(62-74(6,71)72)34-42-28-18-26-40-24-14-16-30-44(40)42/h7-30,35-36,45-52,61-64H,31-34H2,1-6H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66)/t45-,46-,47-,48-,49-,50-,51+,52+/m0/s1
• InChIKey: GNUGXIFHXUUNNH-CVRVKDQLSA-N
• XLogP: 4.07
• TPSA: 249.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.33
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide (CID 45485330) is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)C(C)C.

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

The InChIKey is GNUGXIFHXUUNNH-CVRVKDQLSA-N. The full InChI is InChI=1S/C56H68N6O10S2/c1-35(2)49(59-53(65)47(61-73(5,69)70)33-41-27-17-25-39-23-13-15-29-43(39)41)55(67)57-45(31-37-19-9-7-10-20-37)51(63)52(64)46(32-38-21-11-8-12-22-38)58-56(68)50(36(3)4)60-54(66)48(62-74(6,71)72)34-42-28-18-26-40-24-14-16-30-44(40)42/h7-30,35-36,45-52,61-64H,31-34H2,1-6H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66)/t45-,46-,47-,48-,49-,50-,51+,52+/m0/s1.

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

(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide has a molecular weight of 1049.33 g/mol, XLogP of 4.07, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 45485330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).