16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C101H152N24O27S2 — CID 89367959

About 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 89367959) has the molecular formula C101H152N24O27S2 and a molecular weight of 2198.60 g/mol. Its IUPAC name is 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• PubChem CID: 89367959
• Molecular Formula: C101H152N24O27S2
• Molecular Weight: 2198.60 g/mol
• Exact Mass: 2197.07
• IUPAC Name: 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C101H152N24O27S2/c1-62(126)113-77-59-153-154-60-78(114-82(128)57-111-89(139)75(53-64-55-110-67-29-18-17-28-66(64)67)122-91(141)70(32-23-45-109-101(104)105)116-95(145)74(52-63-26-13-12-14-27-63)121-96(146)76(54-65-56-106-61-112-65)123-94(144)73(119-97(77)147)39-42-87(136)137)99(149)125-48-25-34-80(125)100(150)124-47-24-33-79(124)98(148)120-69(31-19-21-43-102)90(140)117-72(38-41-86(134)135)93(143)118-71(37-40-85(132)133)92(142)115-68(88(103)138)30-20-22-44-107-83(129)58-152-51-50-151-49-46-108-81(127)35-15-10-8-6-4-2-3-5-7-9-11-16-36-84(130)131/h12-14,17-18,26-29,55-56,61,68-80,110H,2-11,15-16,19-25,30-54,57-60,102H2,1H3,(H2,103,138)(H,106,112)(H,107,129)(H,108,127)(H,111,139)(H,113,126)(H,114,128)(H,115,142)(H,116,145)(H,117,140)(H,118,143)(H,119,147)(H,120,148)(H,121,146)(H,122,141)(H,123,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H4,104,105,109)/t68-,69-,70-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: LPIWOSDSBFNIHI-BQZNNBPNSA-N
• XLogP: -0.78
• TPSA: 791.16 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 63
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2198.60
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 89367959) is 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The InChIKey is LPIWOSDSBFNIHI-BQZNNBPNSA-N. The full InChI is InChI=1S/C101H152N24O27S2/c1-62(126)113-77-59-153-154-60-78(114-82(128)57-111-89(139)75(53-64-55-110-67-29-18-17-28-66(64)67)122-91(141)70(32-23-45-109-101(104)105)116-95(145)74(52-63-26-13-12-14-27-63)121-96(146)76(54-65-56-106-61-112-65)123-94(144)73(119-97(77)147)39-42-87(136)137)99(149)125-48-25-34-80(125)100(150)124-47-24-33-79(124)98(148)120-69(31-19-21-43-102)90(140)117-72(38-41-86(134)135)93(143)118-71(37-40-85(132)133)92(142)115-68(88(103)138)30-20-22-44-107-83(129)58-152-51-50-151-49-46-108-81(127)35-15-10-8-6-4-2-3-5-7-9-11-16-36-84(130)131/h12-14,17-18,26-29,55-56,61,68-80,110H,2-11,15-16,19-25,30-54,57-60,102H2,1H3,(H2,103,138)(H,106,112)(H,107,129)(H,108,127)(H,111,139)(H,113,126)(H,114,128)(H,115,142)(H,116,145)(H,117,140)(H,118,143)(H,119,147)(H,120,148)(H,121,146)(H,122,141)(H,123,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H4,104,105,109)/t68-,69-,70-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-/m0/s1.

What are the key properties of 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 2198.60 g/mol, XLogP of -0.78, 63 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 89367959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).