(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid

C57H79N13O15S2 — CID 10235692

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 10235692) has the molecular formula C57H79N13O15S2 and a molecular weight of 1250.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid
• PubChem CID: 10235692
• Molecular Formula: C57H79N13O15S2
• Molecular Weight: 1250.47 g/mol
• Exact Mass: 1249.53
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(N)=O
• InChI: InChI=1S/C57H79N13O15S2/c1-31(71)48(55(82)63-27-45(74)62-28-46(75)64-43(29-86)50(60)77)68-47(76)30-87-22-20-41(57(84)85)66-54(81)44(24-33-11-5-4-6-12-33)70(3)56(83)49(32(2)72)69-52(79)40(15-9-10-21-58)65-53(80)42(25-35-26-61-39-14-8-7-13-37(35)39)67-51(78)38(59)23-34-16-18-36(73)19-17-34/h4-8,11-14,16-19,26,31-32,38,40-44,48-49,61,71-73,86H,9-10,15,20-25,27-30,58-59H2,1-3H3,(H2,60,77)(H,62,74)(H,63,82)(H,64,75)(H,65,80)(H,66,81)(H,67,78)(H,68,76)(H,69,79)(H,84,85)/t31-,32-,38+,40+,41+,42-,43+,44+,48+,49+/m1/s1
• InChIKey: NFQGDPGWBGMJFB-YCDWXZTDSA-N
• XLogP: -3.29
• TPSA: 462.02 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.47
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid (CID 10235692) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid is C[C@@H](O)[C@H](NC(=O)CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid?

The InChIKey is NFQGDPGWBGMJFB-YCDWXZTDSA-N. The full InChI is InChI=1S/C57H79N13O15S2/c1-31(71)48(55(82)63-27-45(74)62-28-46(75)64-43(29-86)50(60)77)68-47(76)30-87-22-20-41(57(84)85)66-54(81)44(24-33-11-5-4-6-12-33)70(3)56(83)49(32(2)72)69-52(79)40(15-9-10-21-58)65-53(80)42(25-35-26-61-39-14-8-7-13-37(35)39)67-51(78)38(59)23-34-16-18-36(73)19-17-34/h4-8,11-14,16-19,26,31-32,38,40-44,48-49,61,71-73,86H,9-10,15,20-25,27-30,58-59H2,1-3H3,(H2,60,77)(H,62,74)(H,63,82)(H,64,75)(H,65,80)(H,66,81)(H,67,78)(H,68,76)(H,69,79)(H,84,85)/t31-,32-,38+,40+,41+,42-,43+,44+,48+,49+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 1250.47 g/mol, XLogP of -3.29, 37 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 10235692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).