(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid

C78H119N23O14S — CID 58583675

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 58583675) has the molecular formula C78H119N23O14S and a molecular weight of 1635.02 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 58583675
• Molecular Formula: C78H119N23O14S
• Molecular Weight: 1635.02 g/mol
• Exact Mass: 1633.90
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C78H119N23O14S/c1-46(40-48-44-90-52-24-8-6-22-50(48)52)66(104)99-61(41-47-20-4-3-5-21-47)73(111)94-54(26-10-11-32-64(82)102)71(109)101-63(43-65(83)103)75(113)96-58(31-19-38-89-78(86)87)67(105)93-57(30-18-37-88-77(84)85)68(106)97-59(33-39-116-2)72(110)92-56(28-13-16-35-80)70(108)100-62(42-49-45-91-53-25-9-7-23-51(49)53)74(112)95-55(27-12-15-34-79)69(107)98-60(76(114)115)29-14-17-36-81/h3-9,20-25,44-46,54-63,90-91H,10-19,26-43,79-81H2,1-2H3,(H2,82,102)(H2,83,103)(H,92,110)(H,93,105)(H,94,111)(H,95,112)(H,96,113)(H,97,106)(H,98,107)(H,99,104)(H,100,108)(H,101,109)(H,114,115)(H4,84,85,88)(H4,86,87,89)/t46-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: RLMMHINJGNCJOE-GSCOCXAISA-N
• XLogP: -1.17
• TPSA: 647.92 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 19
• Rotatable Bonds: 57
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.02
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid (CID 58583675) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is RLMMHINJGNCJOE-GSCOCXAISA-N. The full InChI is InChI=1S/C78H119N23O14S/c1-46(40-48-44-90-52-24-8-6-22-50(48)52)66(104)99-61(41-47-20-4-3-5-21-47)73(111)94-54(26-10-11-32-64(82)102)71(109)101-63(43-65(83)103)75(113)96-58(31-19-38-89-78(86)87)67(105)93-57(30-18-37-88-77(84)85)68(106)97-59(33-39-116-2)72(110)92-56(28-13-16-35-80)70(108)100-62(42-49-45-91-53-25-9-7-23-51(49)53)74(112)95-55(27-12-15-34-79)69(107)98-60(76(114)115)29-14-17-36-81/h3-9,20-25,44-46,54-63,90-91H,10-19,26-43,79-81H2,1-2H3,(H2,82,102)(H2,83,103)(H,92,110)(H,93,105)(H,94,111)(H,95,112)(H,96,113)(H,97,106)(H,98,107)(H,99,104)(H,100,108)(H,101,109)(H,114,115)(H4,84,85,88)(H4,86,87,89)/t46-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1635.02 g/mol, XLogP of -1.17, 57 rotatable bonds, 24 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 58583675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).