(2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C73H89FN14O28 — CID 176806521

About (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 176806521) has the molecular formula C73H89FN14O28 and a molecular weight of 1629.58 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176806521
• Molecular Formula: C73H89FN14O28
• Molecular Weight: 1629.58 g/mol
• Exact Mass: 1628.60
• IUPAC Name: (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C73H89FN14O28/c1-36(91)79-52(26-37-8-13-43(92)14-9-37)66(106)84-53(27-38-10-15-44(93)16-11-38)67(107)85-56(35-90)69(109)86-55(34-89)68(108)83-48(19-22-60(98)99)65(105)82-47(18-21-59(96)97)62(102)77-32-57(94)80-51(28-39-5-4-6-40(25-39)70(110)111)64(104)78-33-58(95)81-54(29-41-31-76-46-17-12-42(74)30-45(41)46)63(103)75-24-3-2-7-49(71(112)113)87-73(116)88-50(72(114)115)20-23-61(100)101/h4-6,8-17,25,30-31,47-56,76,89-90,92-93H,2-3,7,18-24,26-29,32-35H2,1H3,(H,75,103)(H,77,102)(H,78,104)(H,79,91)(H,80,94)(H,81,95)(H,82,105)(H,83,108)(H,84,106)(H,85,107)(H,86,109)(H,96,97)(H,98,99)(H,100,101)(H,110,111)(H,112,113)(H,114,115)(H2,87,88,116)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: XJSBZUKWRBMVHC-GXTUYBNASA-N
• XLogP: -4.11
• TPSA: 681.74 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.58
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 176806521) is (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is XJSBZUKWRBMVHC-GXTUYBNASA-N. The full InChI is InChI=1S/C73H89FN14O28/c1-36(91)79-52(26-37-8-13-43(92)14-9-37)66(106)84-53(27-38-10-15-44(93)16-11-38)67(107)85-56(35-90)69(109)86-55(34-89)68(108)83-48(19-22-60(98)99)65(105)82-47(18-21-59(96)97)62(102)77-32-57(94)80-51(28-39-5-4-6-40(25-39)70(110)111)64(104)78-33-58(95)81-54(29-41-31-76-46-17-12-42(74)30-45(41)46)63(103)75-24-3-2-7-49(71(112)113)87-73(116)88-50(72(114)115)20-23-61(100)101/h4-6,8-17,25,30-31,47-56,76,89-90,92-93H,2-3,7,18-24,26-29,32-35H2,1H3,(H,75,103)(H,77,102)(H,78,104)(H,79,91)(H,80,94)(H,81,95)(H,82,105)(H,83,108)(H,84,106)(H,85,107)(H,86,109)(H,96,97)(H,98,99)(H,100,101)(H,110,111)(H,112,113)(H,114,115)(H2,87,88,116)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1629.58 g/mol, XLogP of -4.11, 49 rotatable bonds, 24 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176806521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).