(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C98H160N30O16 — CID 52945966

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 52945966) has the molecular formula C98H160N30O16 and a molecular weight of 2014.55 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 52945966
• Molecular Formula: C98H160N30O16
• Molecular Weight: 2014.55 g/mol
• Exact Mass: 2013.26
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C98H160N30O16/c1-62(2)56-76(90(138)128-80(60-66-36-13-6-14-37-66)94(142)123-75(95(143)144)43-20-26-52-104)124-87(135)71(41-18-24-50-102)117-84(132)69(39-16-22-48-100)120-92(140)78(58-64-32-9-4-10-33-64)126-88(136)72(42-19-25-51-103)118-83(131)68(38-15-21-47-99)116-86(134)73(45-28-54-113-97(108)109)122-93(141)79(59-65-34-11-5-12-35-65)127-89(137)74(46-29-55-114-98(110)111)119-85(133)70(40-17-23-49-101)121-91(139)77(57-63-30-7-3-8-31-63)125-82(130)67(115-81(129)61-105)44-27-53-112-96(106)107/h3-14,30-37,62,67-80H,15-29,38-61,99-105H2,1-2H3,(H,115,129)(H,116,134)(H,117,132)(H,118,131)(H,119,133)(H,120,140)(H,121,139)(H,122,141)(H,123,142)(H,124,135)(H,125,130)(H,126,136)(H,127,137)(H,128,138)(H,143,144)(H4,106,107,112)(H4,108,109,113)(H4,110,111,114)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: ABLHUEBJCFGPLX-LPRGXNBOSA-N
• XLogP: -3.60
• TPSA: 812.54 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 25
• Rotatable Bonds: 75
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.55
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	31
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 52945966) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is ABLHUEBJCFGPLX-LPRGXNBOSA-N. The full InChI is InChI=1S/C98H160N30O16/c1-62(2)56-76(90(138)128-80(60-66-36-13-6-14-37-66)94(142)123-75(95(143)144)43-20-26-52-104)124-87(135)71(41-18-24-50-102)117-84(132)69(39-16-22-48-100)120-92(140)78(58-64-32-9-4-10-33-64)126-88(136)72(42-19-25-51-103)118-83(131)68(38-15-21-47-99)116-86(134)73(45-28-54-113-97(108)109)122-93(141)79(59-65-34-11-5-12-35-65)127-89(137)74(46-29-55-114-98(110)111)119-85(133)70(40-17-23-49-101)121-91(139)77(57-63-30-7-3-8-31-63)125-82(130)67(115-81(129)61-105)44-27-53-112-96(106)107/h3-14,30-37,62,67-80H,15-29,38-61,99-105H2,1-2H3,(H,115,129)(H,116,134)(H,117,132)(H,118,131)(H,119,133)(H,120,140)(H,121,139)(H,122,141)(H,123,142)(H,124,135)(H,125,130)(H,126,136)(H,127,137)(H,128,138)(H,143,144)(H4,106,107,112)(H4,108,109,113)(H4,110,111,114)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 2014.55 g/mol, XLogP of -3.60, 75 rotatable bonds, 31 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 52945966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).