(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide

C58H79N11O13S2 — CID 10192143

About (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (PubChem CID 10192143) has the molecular formula C58H79N11O13S2 and a molecular weight of 1202.47 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
• PubChem CID: 10192143
• Molecular Formula: C58H79N11O13S2
• Molecular Weight: 1202.47 g/mol
• Exact Mass: 1201.53
• IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)CCCCCN1C(=O)CCC1=O)[C@@H](C)O
• InChI: InChI=1S/C58H79N11O13S2/c1-33(70)50(60)57(81)67-46(32-84)56(80)68-51(34(2)71)58(82)62-41(17-10-11-25-59)52(76)65-44(29-37-30-61-40-16-9-8-15-39(37)40)54(78)64-43(28-36-19-21-38(72)22-20-36)53(77)66-45(31-83)55(79)63-42(27-35-13-5-3-6-14-35)47(73)18-7-4-12-26-69-48(74)23-24-49(69)75/h3,5-6,8-9,13-16,19-22,30,33-34,41-46,50-51,61,70-72,83-84H,4,7,10-12,17-18,23-29,31-32,59-60H2,1-2H3,(H,62,82)(H,63,79)(H,64,78)(H,65,76)(H,66,77)(H,67,81)(H,68,80)/t33-,34-,41+,42-,43+,44-,45+,46+,50+,51+/m1/s1
• InChIKey: ZQPUSBPIJAASNI-HSILUBIYSA-N
• XLogP: -0.35
• TPSA: 386.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.47
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (CID 10192143) is (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide is C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)CCCCCN1C(=O)CCC1=O)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

The InChIKey is ZQPUSBPIJAASNI-HSILUBIYSA-N. The full InChI is InChI=1S/C58H79N11O13S2/c1-33(70)50(60)57(81)67-46(32-84)56(80)68-51(34(2)71)58(82)62-41(17-10-11-25-59)52(76)65-44(29-37-30-61-40-16-9-8-15-39(37)40)54(78)64-43(28-36-19-21-38(72)22-20-36)53(77)66-45(31-83)55(79)63-42(27-35-13-5-3-6-14-35)47(73)18-7-4-12-26-69-48(74)23-24-49(69)75/h3,5-6,8-9,13-16,19-22,30,33-34,41-46,50-51,61,70-72,83-84H,4,7,10-12,17-18,23-29,31-32,59-60H2,1-2H3,(H,62,82)(H,63,79)(H,64,78)(H,65,76)(H,66,77)(H,67,81)(H,68,80)/t33-,34-,41+,42-,43+,44-,45+,46+,50+,51+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 1202.47 g/mol, XLogP of -0.35, 35 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-8-(2,5-dioxopyrrolidin-1-yl)-3-oxo-1-phenyloctan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 10192143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).