(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid

C80H126N30O31 — CID 175880976

About (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 175880976) has the molecular formula C80H126N30O31 and a molecular weight of 2004.07 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 175880976
• Molecular Formula: C80H126N30O31
• Molecular Weight: 2004.07 g/mol
• Exact Mass: 2002.92
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C80H126N30O31/c1-35(2)28-49(110-66(127)38(81)30-61(91)121)78(139)109-48(17-26-60(90)120)77(138)108-47(16-25-59(89)119)76(137)107-46(15-24-58(88)118)75(136)106-45(14-23-57(87)117)74(135)105-44(13-22-56(86)116)73(134)104-43(12-21-55(85)115)72(133)103-42(11-20-54(84)114)71(132)102-41(10-19-53(83)113)70(131)101-40(9-18-52(82)112)68(129)96-33-63(123)99-50(29-36-5-7-37(111)8-6-36)69(130)97-32-62(122)98-39(4-3-27-94-80(92)93)67(128)95-34-64(124)100-51(79(140)141)31-65(125)126/h5-8,35,38-51,111H,3-4,9-34,81H2,1-2H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,115)(H2,86,116)(H2,87,117)(H2,88,118)(H2,89,119)(H2,90,120)(H2,91,121)(H,95,128)(H,96,129)(H,97,130)(H,98,122)(H,99,123)(H,100,124)(H,101,131)(H,102,132)(H,103,133)(H,104,134)(H,105,135)(H,106,136)(H,107,137)(H,108,138)(H,109,139)(H,110,127)(H,125,126)(H,140,141)(H4,92,93,94)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
• InChIKey: KBDGVOGCLJWJKY-GSOWVWNISA-N
• XLogP: -16.95
• TPSA: 1079.25 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 31
• Rotatable Bonds: 72
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.07
LogP ≤ 5	-16.95
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	31

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)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid (CID 175880976) is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is KBDGVOGCLJWJKY-GSOWVWNISA-N. The full InChI is InChI=1S/C80H126N30O31/c1-35(2)28-49(110-66(127)38(81)30-61(91)121)78(139)109-48(17-26-60(90)120)77(138)108-47(16-25-59(89)119)76(137)107-46(15-24-58(88)118)75(136)106-45(14-23-57(87)117)74(135)105-44(13-22-56(86)116)73(134)104-43(12-21-55(85)115)72(133)103-42(11-20-54(84)114)71(132)102-41(10-19-53(83)113)70(131)101-40(9-18-52(82)112)68(129)96-33-63(123)99-50(29-36-5-7-37(111)8-6-36)69(130)97-32-62(122)98-39(4-3-27-94-80(92)93)67(128)95-34-64(124)100-51(79(140)141)31-65(125)126/h5-8,35,38-51,111H,3-4,9-34,81H2,1-2H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,115)(H2,86,116)(H2,87,117)(H2,88,118)(H2,89,119)(H2,90,120)(H2,91,121)(H,95,128)(H,96,129)(H,97,130)(H,98,122)(H,99,123)(H,100,124)(H,101,131)(H,102,132)(H,103,133)(H,104,134)(H,105,135)(H,106,136)(H,107,137)(H,108,138)(H,109,139)(H,110,127)(H,125,126)(H,140,141)(H4,92,93,94)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 2004.07 g/mol, XLogP of -16.95, 72 rotatable bonds, 33 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 175880976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).