16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C95H150N22O25S2 — CID 161005075

About 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 161005075) has the molecular formula C95H150N22O25S2 and a molecular weight of 2064.51 g/mol. Its IUPAC name is 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• PubChem CID: 161005075
• Molecular Formula: C95H150N22O25S2
• Molecular Weight: 2064.51 g/mol
• Exact Mass: 2063.06
• IUPAC Name: 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@@H](NC(C)=O)CCSSCC[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](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C95H150N22O25S2/c1-61(118)106-71-39-52-143-144-53-40-72(112-91(137)73(54-62-56-104-65-28-15-14-27-64(62)65)113-86(132)67(32-23-44-103-95(98)99)107-78(120)57-105-85(131)74(114-90(71)136)55-63-26-22-43-100-63)93(139)117-48-25-34-76(117)94(140)116-47-24-33-75(116)92(138)111-69(30-16-19-41-96)88(134)110-70(37-38-81(124)125)89(135)109-68(31-18-21-46-115(58-82(126)127)59-83(128)129)87(133)108-66(84(97)130)29-17-20-42-101-79(121)60-142-51-50-141-49-45-102-77(119)35-12-10-8-6-4-2-3-5-7-9-11-13-36-80(122)123/h14-15,26-28,43,56,66-76,104H,2-13,16-25,29-42,44-55,57-60,96H2,1H3,(H2,97,130)(H,101,121)(H,102,119)(H,105,131)(H,106,118)(H,107,120)(H,108,133)(H,109,135)(H,110,134)(H,111,138)(H,112,137)(H,113,132)(H,114,136)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H4,98,99,103)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
• InChIKey: PCJAFXHHQPLURH-SXOHRCBFSA-N
• XLogP: 0.48
• TPSA: 719.88 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 64
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.51
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 161005075) is 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@@H](NC(C)=O)CCSSCC[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](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O)NC(=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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The InChIKey is PCJAFXHHQPLURH-SXOHRCBFSA-N. The full InChI is InChI=1S/C95H150N22O25S2/c1-61(118)106-71-39-52-143-144-53-40-72(112-91(137)73(54-62-56-104-65-28-15-14-27-64(62)65)113-86(132)67(32-23-44-103-95(98)99)107-78(120)57-105-85(131)74(114-90(71)136)55-63-26-22-43-100-63)93(139)117-48-25-34-76(117)94(140)116-47-24-33-75(116)92(138)111-69(30-16-19-41-96)88(134)110-70(37-38-81(124)125)89(135)109-68(31-18-21-46-115(58-82(126)127)59-83(128)129)87(133)108-66(84(97)130)29-17-20-42-101-79(121)60-142-51-50-141-49-45-102-77(119)35-12-10-8-6-4-2-3-5-7-9-11-13-36-80(122)123/h14-15,26-28,43,56,66-76,104H,2-13,16-25,29-42,44-55,57-60,96H2,1H3,(H2,97,130)(H,101,121)(H,102,119)(H,105,131)(H,106,118)(H,107,120)(H,108,133)(H,109,135)(H,110,134)(H,111,138)(H,112,137)(H,113,132)(H,114,136)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H4,98,99,103)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1.

What are the key properties of 16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 2064.51 g/mol, XLogP of 0.48, 64 rotatable bonds, 22 hydrogen bond donors, and 27 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-[(5S,8S,11S,17S,20S)-20-acetamido-11-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-17-(3H-pyrrol-5-ylmethyl)-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 161005075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).