(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide

C79H117N23O21S2 — CID 155521440

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide (PubChem CID 155521440) has the molecular formula C79H117N23O21S2 and a molecular weight of 1789.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide
• PubChem CID: 155521440
• Molecular Formula: C79H117N23O21S2
• Molecular Weight: 1789.08 g/mol
• Exact Mass: 1787.82
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
• InChI: InChI=1S/C79H117N23O21S2/c1-41(2)66(77(121)99-57(35-62(83)108)69(113)90-37-64(110)87-29-30-123-38-65(111)93-51(68(84)112)17-10-11-27-80)101-71(115)52(18-12-28-88-79(85)86)94-63(109)34-47(31-44-13-6-5-7-14-44)92-73(117)55(32-45-19-21-48(105)22-20-45)97-76(120)59(40-125)100-70(114)53(23-25-60(81)106)95-74(118)56(33-46-36-89-50-16-9-8-15-49(46)50)98-78(122)67(42(3)103)102-72(116)54(24-26-61(82)107)96-75(119)58(39-124)91-43(4)104/h5-9,13-16,19-22,36,41-42,47,51-59,66-67,89,103,105,124-125H,10-12,17-18,23-35,37-40,80H2,1-4H3,(H2,81,106)(H2,82,107)(H2,83,108)(H2,84,112)(H,87,110)(H,90,113)(H,91,104)(H,92,117)(H,93,111)(H,94,109)(H,95,118)(H,96,119)(H,97,120)(H,98,122)(H,99,121)(H,100,114)(H,101,115)(H,102,116)(H4,85,86,88)/t42-,47+,51-,52+,53+,54+,55+,56+,57+,58+,59+,66+,67+/m1/s1
• InChIKey: UARKCALBUFTEMR-JTIXBIIUSA-N
• XLogP: -7.44
• TPSA: 733.16 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.08
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide (CID 155521440) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide?

The InChIKey is UARKCALBUFTEMR-JTIXBIIUSA-N. The full InChI is InChI=1S/C79H117N23O21S2/c1-41(2)66(77(121)99-57(35-62(83)108)69(113)90-37-64(110)87-29-30-123-38-65(111)93-51(68(84)112)17-10-11-27-80)101-71(115)52(18-12-28-88-79(85)86)94-63(109)34-47(31-44-13-6-5-7-14-44)92-73(117)55(32-45-19-21-48(105)22-20-45)97-76(120)59(40-125)100-70(114)53(23-25-60(81)106)95-74(118)56(33-46-36-89-50-16-9-8-15-49(46)50)98-78(122)67(42(3)103)102-72(116)54(24-26-61(82)107)96-75(119)58(39-124)91-43(4)104/h5-9,13-16,19-22,36,41-42,47,51-59,66-67,89,103,105,124-125H,10-12,17-18,23-35,37-40,80H2,1-4H3,(H2,81,106)(H2,82,107)(H2,83,108)(H2,84,112)(H,87,110)(H,90,113)(H,91,104)(H,92,117)(H,93,111)(H,94,109)(H,95,118)(H,96,119)(H,97,120)(H,98,122)(H,99,121)(H,100,114)(H,101,115)(H,102,116)(H4,85,86,88)/t42-,47+,51-,52+,53+,54+,55+,56+,57+,58+,59+,66+,67+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide has a molecular weight of 1789.08 g/mol, XLogP of -7.44, 58 rotatable bonds, 27 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide is sourced from PubChem (CID 155521440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).