(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid

C110H169N27O22 — CID 58342361

About (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem CID 58342361) has the molecular formula C110H169N27O22 and a molecular weight of 2221.73 g/mol. Its IUPAC name is (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 58342361
• Molecular Formula: C110H169N27O22
• Molecular Weight: 2221.73 g/mol
• Exact Mass: 2220.29
• IUPAC Name: (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O)CC3)cc2c1=O)C(=O)NC(Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C110H169N27O22/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-90(142)125-83(106(157)158)46-48-91(143)126-82(105(155)156)45-47-89(141)118-49-30-29-33-69(6)103(153)136-54-52-135(53-55-136)74-41-44-79-77(59-74)104(154)137(66-123-79)64-92(144)124-81(37-32-51-120-109(114)115)96(146)130-86(58-73-63-117-65-122-73)99(149)129-85(57-71-39-42-75(139)43-40-71)98(148)128-84(56-67(2)3)97(147)131-87(60-88(111)140)100(150)134-110(8,61-72-62-121-78-35-28-27-34-76(72)78)107(159)133-93(68(4)5)101(151)132-94(70(7)138)102(152)127-80(95(145)116-9)36-31-50-119-108(112)113/h27-28,34-35,39-44,59,62-63,65-70,80-87,93-94,121,138-139H,10-26,29-33,36-38,45-58,60-61,64H2,1-9H3,(H2,111,140)(H,116,145)(H,117,122)(H,118,141)(H,124,144)(H,125,142)(H,126,143)(H,127,152)(H,128,148)(H,129,149)(H,130,146)(H,131,147)(H,132,151)(H,133,159)(H,134,150)(H,155,156)(H,157,158)(H4,112,113,119)(H4,114,115,120)/t69-,70+,80-,81-,82-,83-,84?,85-,86?,87-,93-,94-,110?/m0/s1
• InChIKey: FCRPQZMYFGAUGY-ZYKFZQBVSA-N
• XLogP: 3.33
• TPSA: 763.16 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 26
• Rotatable Bonds: 75
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.73
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	26

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)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid (CID 58342361) is (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@@H](C)CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O)CC3)cc2c1=O)C(=O)NC(Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FCRPQZMYFGAUGY-ZYKFZQBVSA-N. The full InChI is InChI=1S/C110H169N27O22/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-90(142)125-83(106(157)158)46-48-91(143)126-82(105(155)156)45-47-89(141)118-49-30-29-33-69(6)103(153)136-54-52-135(53-55-136)74-41-44-79-77(59-74)104(154)137(66-123-79)64-92(144)124-81(37-32-51-120-109(114)115)96(146)130-86(58-73-63-117-65-122-73)99(149)129-85(57-71-39-42-75(139)43-40-71)98(148)128-84(56-67(2)3)97(147)131-87(60-88(111)140)100(150)134-110(8,61-72-62-121-78-35-28-27-34-76(72)78)107(159)133-93(68(4)5)101(151)132-94(70(7)138)102(152)127-80(95(145)116-9)36-31-50-119-108(112)113/h27-28,34-35,39-44,59,62-63,65-70,80-87,93-94,121,138-139H,10-26,29-33,36-38,45-58,60-61,64H2,1-9H3,(H2,111,140)(H,116,145)(H,117,122)(H,118,141)(H,124,144)(H,125,142)(H,126,143)(H,127,152)(H,128,148)(H,129,149)(H,130,146)(H,131,147)(H,132,151)(H,133,159)(H,134,150)(H,155,156)(H,157,158)(H4,112,113,119)(H4,114,115,120)/t69-,70+,80-,81-,82-,83-,84?,85-,86?,87-,93-,94-,110?/m0/s1.

What are the key properties of (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2221.73 g/mol, XLogP of 3.33, 75 rotatable bonds, 26 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58342361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).