(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C76H113N17O14 — CID 73355039

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 73355039) has the molecular formula C76H113N17O14 and a molecular weight of 1488.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 73355039
• Molecular Formula: C76H113N17O14
• Molecular Weight: 1488.84 g/mol
• Exact Mass: 1487.87
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C=CCCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(CCC=C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C76H113N17O14/c1-11-13-21-34-75(9,80)72(106)85-48(8)64(97)88-59(41-50-30-32-52(94)33-31-50)69(102)90-60(40-49-24-16-15-17-25-49)70(103)93-76(10,35-14-12-2)73(107)92-58(39-46(5)6)68(101)87-56(28-20-22-36-77)66(99)89-57(38-45(3)4)67(100)84-47(7)63(96)83-44-62(95)86-55(29-23-37-81-74(78)79)65(98)91-61(71(104)105)42-51-43-82-54-27-19-18-26-53(51)54/h11-12,15-19,24-27,30-33,43,45-48,55-61,82,94H,1-2,13-14,20-23,28-29,34-42,44,77,80H2,3-10H3,(H,83,96)(H,84,100)(H,85,106)(H,86,95)(H,87,101)(H,88,97)(H,89,99)(H,90,102)(H,91,98)(H,92,107)(H,93,103)(H,104,105)(H4,78,79,81)/t47-,48-,55-,56-,57-,58-,59-,60-,61-,75-,76-/m0/s1
• InChIKey: AFDYZMIQWCPQJO-MVHAVJTRSA-N
• XLogP: 1.69
• TPSA: 509.86 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.84
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	16

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 73355039) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is C=CCCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(CCC=C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is AFDYZMIQWCPQJO-MVHAVJTRSA-N. The full InChI is InChI=1S/C76H113N17O14/c1-11-13-21-34-75(9,80)72(106)85-48(8)64(97)88-59(41-50-30-32-52(94)33-31-50)69(102)90-60(40-49-24-16-15-17-25-49)70(103)93-76(10,35-14-12-2)73(107)92-58(39-46(5)6)68(101)87-56(28-20-22-36-77)66(99)89-57(38-45(3)4)67(100)84-47(7)63(96)83-44-62(95)86-55(29-23-37-81-74(78)79)65(98)91-61(71(104)105)42-51-43-82-54-27-19-18-26-53(51)54/h11-12,15-19,24-27,30-33,43,45-48,55-61,82,94H,1-2,13-14,20-23,28-29,34-42,44,77,80H2,3-10H3,(H,83,96)(H,84,100)(H,85,106)(H,86,95)(H,87,101)(H,88,97)(H,89,99)(H,90,102)(H,91,98)(H,92,107)(H,93,103)(H,104,105)(H4,78,79,81)/t47-,48-,55-,56-,57-,58-,59-,60-,61-,75-,76-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1488.84 g/mol, XLogP of 1.69, 48 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylhept-6-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylhex-5-enoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 73355039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).