(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid

C84H131F12N29O18 — CID 24755323

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid (PubChem CID 24755323) has the molecular formula C84H131F12N29O18 and a molecular weight of 2063.13 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid
• PubChem CID: 24755323
• Molecular Formula: C84H131F12N29O18
• Molecular Weight: 2063.13 g/mol
• Exact Mass: 2062.00
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C84H131F12N29O18/c1-40(2)31-51(114-61(128)37-110-64(129)43(7)98)69(134)117-49(24-25-59(99)126)67(132)122-55(32-44-17-9-8-10-18-44)76(141)125-30-16-23-56(125)73(138)124-62(41(3)4)74(139)111-38-60(127)113-46(20-13-27-107-78(100)101)68(133)123-63(42(5)6)75(140)121-52(33-45-36-106-39-112-45)70(135)115-48(22-15-29-109-80(104)105)66(131)119-54(35-58(83(91,92)93)84(94,95)96)72(137)120-53(34-57(81(85,86)87)82(88,89)90)71(136)116-47(21-14-28-108-79(102)103)65(130)118-50(77(142)143)19-11-12-26-97/h8-10,17-18,36,39-43,46-58,62-63H,11-16,19-35,37-38,97-98H2,1-7H3,(H2,99,126)(H,106,112)(H,110,129)(H,111,139)(H,113,127)(H,114,128)(H,115,135)(H,116,136)(H,117,134)(H,118,130)(H,119,131)(H,120,137)(H,121,140)(H,122,132)(H,123,133)(H,124,138)(H,142,143)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t43-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,62-,63-/m0/s1
• InChIKey: BEDPIOSNQMDZAX-SEENDACVSA-N
• XLogP: -3.53
• TPSA: 774.52 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 23
• Rotatable Bonds: 61
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.13
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	23

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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid (CID 24755323) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid?

The InChIKey is BEDPIOSNQMDZAX-SEENDACVSA-N. The full InChI is InChI=1S/C84H131F12N29O18/c1-40(2)31-51(114-61(128)37-110-64(129)43(7)98)69(134)117-49(24-25-59(99)126)67(132)122-55(32-44-17-9-8-10-18-44)76(141)125-30-16-23-56(125)73(138)124-62(41(3)4)74(139)111-38-60(127)113-46(20-13-27-107-78(100)101)68(133)123-63(42(5)6)75(140)121-52(33-45-36-106-39-112-45)70(135)115-48(22-15-29-109-80(104)105)66(131)119-54(35-58(83(91,92)93)84(94,95)96)72(137)120-53(34-57(81(85,86)87)82(88,89)90)71(136)116-47(21-14-28-108-79(102)103)65(130)118-50(77(142)143)19-11-12-26-97/h8-10,17-18,36,39-43,46-58,62-63H,11-16,19-35,37-38,97-98H2,1-7H3,(H2,99,126)(H,106,112)(H,110,129)(H,111,139)(H,113,127)(H,114,128)(H,115,135)(H,116,136)(H,117,134)(H,118,130)(H,119,131)(H,120,137)(H,121,140)(H,122,132)(H,123,133)(H,124,138)(H,142,143)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t43-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,62-,63-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid has a molecular weight of 2063.13 g/mol, XLogP of -3.53, 61 rotatable bonds, 28 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 24755323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).