(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid

C100H163BrN34O20 — CID 171354369

About (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid (PubChem CID 171354369) has the molecular formula C100H163BrN34O20 and a molecular weight of 2241.53 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
• PubChem CID: 171354369
• Molecular Formula: C100H163BrN34O20
• Molecular Weight: 2241.53 g/mol
• Exact Mass: 2239.20
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
• SMILES: [H]/N=C(\N)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
• InChI: InChI=1S/C100H163BrN34O20/c1-4-5-28-68(90(149)133-100(2,3)95(155)132-74(94(153)154)52-60-36-38-61(101)39-37-60)126-91(150)76-34-21-48-134(76)79(138)55-119-81(140)64(29-13-16-43-103)121-88(147)73(53-62-54-114-57-120-62)130-89(148)75(56-136)131-87(146)72(51-59-25-10-7-11-26-59)129-84(143)65(30-14-17-44-115-96(106)107)125-92(151)77-35-22-49-135(77)93(152)70(33-20-47-118-99(112)113)127-85(144)69(40-41-78(105)137)124-83(142)66(31-18-45-116-97(108)109)122-82(141)67(32-19-46-117-98(110)111)123-86(145)71(50-58-23-8-6-9-24-58)128-80(139)63(104)27-12-15-42-102/h6,8-9,23-24,36-39,54,57,59,63-77,136H,4-5,7,10-22,25-35,40-53,55-56,102-104H2,1-3H3,(H2,105,137)(H,114,120)(H,119,140)(H,121,147)(H,122,141)(H,123,145)(H,124,142)(H,125,151)(H,126,150)(H,127,144)(H,128,139)(H,129,143)(H,130,148)(H,131,146)(H,132,155)(H,133,149)(H,153,154)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
• InChIKey: KLFRIVBDVPSDCT-CZRSVNQGSA-N
• XLogP: -5.46
• TPSA: 902.98 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 27
• Rotatable Bonds: 71
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2241.53
LogP ≤ 5	-5.46
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	27

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-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid (CID 171354369) is (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid is [H]/N=C(\N)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

The InChIKey is KLFRIVBDVPSDCT-CZRSVNQGSA-N. The full InChI is InChI=1S/C100H163BrN34O20/c1-4-5-28-68(90(149)133-100(2,3)95(155)132-74(94(153)154)52-60-36-38-61(101)39-37-60)126-91(150)76-34-21-48-134(76)79(138)55-119-81(140)64(29-13-16-43-103)121-88(147)73(53-62-54-114-57-120-62)130-89(148)75(56-136)131-87(146)72(51-59-25-10-7-11-26-59)129-84(143)65(30-14-17-44-115-96(106)107)125-92(151)77-35-22-49-135(77)93(152)70(33-20-47-118-99(112)113)127-85(144)69(40-41-78(105)137)124-83(142)66(31-18-45-116-97(108)109)122-82(141)67(32-19-46-117-98(110)111)123-86(145)71(50-58-23-8-6-9-24-58)128-80(139)63(104)27-12-15-42-102/h6,8-9,23-24,36-39,54,57,59,63-77,136H,4-5,7,10-22,25-35,40-53,55-56,102-104H2,1-3H3,(H2,105,137)(H,114,120)(H,119,140)(H,121,147)(H,122,141)(H,123,145)(H,124,142)(H,125,151)(H,126,150)(H,127,144)(H,128,139)(H,129,143)(H,130,148)(H,131,146)(H,132,155)(H,133,149)(H,153,154)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid has a molecular weight of 2241.53 g/mol, XLogP of -5.46, 71 rotatable bonds, 33 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 171354369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).