(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C92H161N37O31 — CID 176645731

About (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 176645731) has the molecular formula C92H161N37O31 and a molecular weight of 2281.53 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 176645731
• Molecular Formula: C92H161N37O31
• Molecular Weight: 2281.53 g/mol
• Exact Mass: 2280.22
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(N)=O
• InChI: InChI=1S/C92H161N37O31/c1-47(130)115-53(20-11-41-109-87(94)95)76(150)122-57(23-14-44-112-90(100)101)81(155)124-56(22-13-43-111-89(98)99)79(153)120-52(18-6-9-39-107-74(148)60(26-32-66(134)135)126-85(159)64(30-36-70(142)143)128-83(157)62(117-49(3)132)28-34-68(138)139)73(147)106-38-8-5-17-51(72(93)146)119-78(152)55(19-7-10-40-108-75(149)61(27-33-67(136)137)127-86(160)65(31-37-71(144)145)129-84(158)63(118-50(4)133)29-35-69(140)141)121-80(154)59(25-16-46-114-92(104)105)125-82(156)58(24-15-45-113-91(102)103)123-77(151)54(116-48(2)131)21-12-42-110-88(96)97/h51-65H,5-46H2,1-4H3,(H2,93,146)(H,106,147)(H,107,148)(H,108,149)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,152)(H,120,153)(H,121,154)(H,122,150)(H,123,151)(H,124,155)(H,125,156)(H,126,159)(H,127,160)(H,128,157)(H,129,158)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H4,94,95,109)(H4,96,97,110)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
• InChIKey: DXMMQJANRDJWSJ-ZEOKKZGNSA-N
• XLogP: -12.55
• TPSA: 1162.09 Ų
• H-Bond Donors: 43
• H-Bond Acceptors: 31
• Rotatable Bonds: 87
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2281.53
LogP ≤ 5	-12.55
H-Bond Donors ≤ 5	43
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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 176645731) is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(N)=O.

What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DXMMQJANRDJWSJ-ZEOKKZGNSA-N. The full InChI is InChI=1S/C92H161N37O31/c1-47(130)115-53(20-11-41-109-87(94)95)76(150)122-57(23-14-44-112-90(100)101)81(155)124-56(22-13-43-111-89(98)99)79(153)120-52(18-6-9-39-107-74(148)60(26-32-66(134)135)126-85(159)64(30-36-70(142)143)128-83(157)62(117-49(3)132)28-34-68(138)139)73(147)106-38-8-5-17-51(72(93)146)119-78(152)55(19-7-10-40-108-75(149)61(27-33-67(136)137)127-86(160)65(31-37-71(144)145)129-84(158)63(118-50(4)133)29-35-69(140)141)121-80(154)59(25-16-46-114-92(104)105)125-82(156)58(24-15-45-113-91(102)103)123-77(151)54(116-48(2)131)21-12-42-110-88(96)97/h51-65H,5-46H2,1-4H3,(H2,93,146)(H,106,147)(H,107,148)(H,108,149)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,152)(H,120,153)(H,121,154)(H,122,150)(H,123,151)(H,124,155)(H,125,156)(H,126,159)(H,127,160)(H,128,157)(H,129,158)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H4,94,95,109)(H4,96,97,110)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2281.53 g/mol, XLogP of -12.55, 87 rotatable bonds, 43 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 176645731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).