(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride

C52H72Cl2N8O10 — CID 22881800

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride (PubChem CID 22881800) has the molecular formula C52H72Cl2N8O10 and a molecular weight of 1040.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride
• PubChem CID: 22881800
• Molecular Formula: C52H72Cl2N8O10
• Molecular Weight: 1040.10 g/mol
• Exact Mass: 1038.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C.Cl.Cl
• InChI: InChI=1S/C52H70N8O10.2ClH/c1-31(2)43(59-49(67)41(57-47(65)37(53)29-61)27-35-21-13-7-14-22-35)51(69)55-39(25-33-17-9-5-10-18-33)45(63)46(64)40(26-34-19-11-6-12-20-34)56-52(70)44(32(3)4)60-50(68)42(58-48(66)38(54)30-62)28-36-23-15-8-16-24-36;;/h5-24,31-32,37-46,61-64H,25-30,53-54H2,1-4H3,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*1H/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46+;;/m0../s1
• InChIKey: UIUBONHNERLOJW-OQSSRQAOSA-N
• XLogP: 0.38
• TPSA: 307.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.10
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride (CID 22881800) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C.Cl.Cl.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride?

The InChIKey is UIUBONHNERLOJW-OQSSRQAOSA-N. The full InChI is InChI=1S/C52H70N8O10.2ClH/c1-31(2)43(59-49(67)41(57-47(65)37(53)29-61)27-35-21-13-7-14-22-35)51(69)55-39(25-33-17-9-5-10-18-33)45(63)46(64)40(26-34-19-11-6-12-20-34)56-52(70)44(32(3)4)60-50(68)42(58-48(66)38(54)30-62)28-36-23-15-8-16-24-36;;/h5-24,31-32,37-46,61-64H,25-30,53-54H2,1-4H3,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*1H/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46+;;/m0../s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride has a molecular weight of 1040.10 g/mol, XLogP of 0.38, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride is sourced from PubChem (CID 22881800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).