(2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide

C66H95N9O18S2 — CID 174273864

About (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide (PubChem CID 174273864) has the molecular formula C66H95N9O18S2 and a molecular weight of 1366.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide
• PubChem CID: 174273864
• Molecular Formula: C66H95N9O18S2
• Molecular Weight: 1366.66 g/mol
• Exact Mass: 1365.62
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide
• SMILES: COCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)C(C)C)NC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(C)C)C(C)C)NC(=O)c1ccc(C(=O)C(CS(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCCOC
• InChI: InChI=1S/C66H95N9O18S2/c1-38(2)57(65(86)69-43(9)45(11)76)74-56(79)31-28-53(64(85)72-51(62(83)68-33-35-93-13)26-29-54(77)67-32-34-92-12)73-63(84)52(27-30-55(78)75-58(39(3)4)66(87)70-44(10)59(80)40(5)6)71-61(82)47-20-18-46(19-21-47)60(81)48(36-94(88,89)49-22-14-41(7)15-23-49)37-95(90,91)50-24-16-42(8)17-25-50/h14-25,38-40,43-44,48,51-53,57-58H,26-37H2,1-13H3,(H,67,77)(H,68,83)(H,69,86)(H,70,87)(H,71,82)(H,72,85)(H,73,84)(H,74,79)(H,75,78)/t43-,44-,51-,52-,53-,57-,58-/m0/s1
• InChIKey: WZJJMOZEDKWKLI-VSQZWDNESA-N
• XLogP: 2.09
• TPSA: 399.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.66
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide (CID 174273864) is (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide is COCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)C(C)C)NC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(C)C)C(C)C)NC(=O)c1ccc(C(=O)C(CS(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCCOC.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide?

The InChIKey is WZJJMOZEDKWKLI-VSQZWDNESA-N. The full InChI is InChI=1S/C66H95N9O18S2/c1-38(2)57(65(86)69-43(9)45(11)76)74-56(79)31-28-53(64(85)72-51(62(83)68-33-35-93-13)26-29-54(77)67-32-34-92-12)73-63(84)52(27-30-55(78)75-58(39(3)4)66(87)70-44(10)59(80)40(5)6)71-61(82)47-20-18-46(19-21-47)60(81)48(36-94(88,89)49-22-14-41(7)15-23-49)37-95(90,91)50-24-16-42(8)17-25-50/h14-25,38-40,43-44,48,51-53,57-58H,26-37H2,1-13H3,(H,67,77)(H,68,83)(H,69,86)(H,70,87)(H,71,82)(H,72,85)(H,73,84)(H,74,79)(H,75,78)/t43-,44-,51-,52-,53-,57-,58-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide has a molecular weight of 1366.66 g/mol, XLogP of 2.09, 41 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1,5-bis(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-1,5-dioxopentan-2-yl]-N'-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]pentanediamide is sourced from PubChem (CID 174273864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).