5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C105H161N29O23 — CID 123627163

About 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 123627163) has the molecular formula C105H161N29O23 and a molecular weight of 2197.62 g/mol. Its IUPAC name is 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123627163
• Molecular Formula: C105H161N29O23
• Molecular Weight: 2197.62 g/mol
• Exact Mass: 2196.23
• IUPAC Name: 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(/CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCNC)/N=C(\C)CC)C(N)=O)N/N=N/[H]
• InChI: InChI=1S/C105H161N29O23/c1-4-68(2)120-79(43-47-111-3)97(148)128-83(58-71-61-112-66-118-71)101(152)126-81(56-69-30-17-16-18-31-69)98(149)123-77(36-27-46-116-105(108)109)95(146)127-82(57-70-60-117-74-33-22-21-32-73(70)74)99(150)125-80(44-52-135)103(154)134-51-29-38-86(134)104(155)133-50-28-37-85(133)102(153)129-84(59-72-62-113-67-119-72)100(151)124-78(41-42-90(138)139)96(147)122-76(35-24-26-49-132(63-91(140)141)64-92(142)143)94(145)121-75(93(107)144)34-23-25-45-114-89(137)65-157-55-54-156-53-48-115-88(136)40-20-15-13-11-9-7-5-6-8-10-12-14-19-39-87(106)130-131-110/h16-18,21-22,30-33,52,60-62,66-67,75-86,111,117H,4-15,19-20,23-29,34-51,53-59,63-65H2,1-3H3,(H2,107,144)(H,112,118)(H,113,119)(H,114,137)(H,115,136)(H,121,145)(H,122,147)(H,123,149)(H,124,151)(H,125,150)(H,126,152)(H,127,146)(H,128,148)(H,129,153)(H,138,139)(H,140,141)(H,142,143)(H3,106,110,130)(H4,108,109,116)/b120-68+
• InChIKey: DKEPIPCCTWVVKQ-BJFWNCNPSA-N
• XLogP: 1.72
• TPSA: 786.01 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 82
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2197.62
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 123627163) is 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is [H]/N=C(/CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCNC)/N=C(\C)CC)C(N)=O)N/N=N/[H].

What is the InChIKey of 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DKEPIPCCTWVVKQ-BJFWNCNPSA-N. The full InChI is InChI=1S/C105H161N29O23/c1-4-68(2)120-79(43-47-111-3)97(148)128-83(58-71-61-112-66-118-71)101(152)126-81(56-69-30-17-16-18-31-69)98(149)123-77(36-27-46-116-105(108)109)95(146)127-82(57-70-60-117-74-33-22-21-32-73(70)74)99(150)125-80(44-52-135)103(154)134-51-29-38-86(134)104(155)133-50-28-37-85(133)102(153)129-84(59-72-62-113-67-119-72)100(151)124-78(41-42-90(138)139)96(147)122-76(35-24-26-49-132(63-91(140)141)64-92(142)143)94(145)121-75(93(107)144)34-23-25-45-114-89(137)65-157-55-54-156-53-48-115-88(136)40-20-15-13-11-9-7-5-6-8-10-12-14-19-39-87(106)130-131-110/h16-18,21-22,30-33,52,60-62,66-67,75-86,111,117H,4-15,19-20,23-29,34-51,53-59,63-65H2,1-3H3,(H2,107,144)(H,112,118)(H,113,119)(H,114,137)(H,115,136)(H,121,145)(H,122,147)(H,123,149)(H,124,151)(H,125,150)(H,126,152)(H,127,146)(H,128,148)(H,129,153)(H,138,139)(H,140,141)(H,142,143)(H3,106,110,130)(H4,108,109,116)/b120-68+.

What are the key properties of 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2197.62 g/mol, XLogP of 1.72, 82 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-(butan-2-ylideneamino)-4-(methylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123627163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).