S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate

C70H95N13O15S — CID 58975904

About S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate

S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate (PubChem CID 58975904) has the molecular formula C70H95N13O15S and a molecular weight of 1390.67 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate.

Molecular Properties

• Compound Name: S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate
• PubChem CID: 58975904
• Molecular Formula: C70H95N13O15S
• Molecular Weight: 1390.67 g/mol
• Exact Mass: 1389.68
• IUPAC Name: S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate
• SMILES: CC(=O)NCCSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)[C@H](O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C70H95N13O15S/c1-41(2)35-55(70(98)99-34-32-74-43(5)84)81-61(89)49(23-15-31-71)76-68(96)60(42(3)4)82-66(94)53(38-47-25-27-48(85)28-26-47)77-62(90)50(29-30-58(72)87)75-65(93)54(40-59(73)88)79-63(91)51(36-44-17-9-6-10-18-44)78-64(92)52(37-45-19-11-7-12-20-45)80-67(95)56-24-16-33-83(56)69(97)57(86)39-46-21-13-8-14-22-46/h6-14,17-22,25-28,41-42,49-57,60,85-86H,15-16,23-24,29-40,71H2,1-5H3,(H2,72,87)(H2,73,88)(H,74,84)(H,75,93)(H,76,96)(H,77,90)(H,78,92)(H,79,91)(H,80,95)(H,81,89)(H,82,94)/t49-,50-,51+,52-,53-,54-,55-,56?,57+,60-/m0/s1
• InChIKey: WEEJGQBZINPZET-DDLPJYIGSA-N
• XLogP: -0.13
• TPSA: 451.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.67
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate?

The IUPAC name of S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate (CID 58975904) is S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate.

What is the SMILES notation for S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate?

The canonical SMILES for S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate is CC(=O)NCCSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)[C@H](O)Cc1ccccc1)C(C)C.

What is the InChIKey of S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate?

The InChIKey is WEEJGQBZINPZET-DDLPJYIGSA-N. The full InChI is InChI=1S/C70H95N13O15S/c1-41(2)35-55(70(98)99-34-32-74-43(5)84)81-61(89)49(23-15-31-71)76-68(96)60(42(3)4)82-66(94)53(38-47-25-27-48(85)28-26-47)77-62(90)50(29-30-58(72)87)75-65(93)54(40-59(73)88)79-63(91)51(36-44-17-9-6-10-18-44)78-64(92)52(37-45-19-11-7-12-20-45)80-67(95)56-24-16-33-83(56)69(97)57(86)39-46-21-13-8-14-22-46/h6-14,17-22,25-28,41-42,49-57,60,85-86H,15-16,23-24,29-40,71H2,1-5H3,(H2,72,87)(H2,73,88)(H,74,84)(H,75,93)(H,76,96)(H,77,90)(H,78,92)(H,79,91)(H,80,95)(H,81,89)(H,82,94)/t49-,50-,51+,52-,53-,54-,55-,56?,57+,60-/m0/s1.

What are the key properties of S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate?

S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate has a molecular weight of 1390.67 g/mol, XLogP of -0.13, 40 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2-acetamidoethyl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanethioate is sourced from PubChem (CID 58975904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).