(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C96H131N27O21 — CID 118720353

About (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 118720353) has the molecular formula C96H131N27O21 and a molecular weight of 1999.27 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 118720353
• Molecular Formula: C96H131N27O21
• Molecular Weight: 1999.27 g/mol
• Exact Mass: 1998.00
• IUPAC Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(C)=O)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C96H131N27O21/c1-3-4-21-64(84(133)117-69-45-76(125)101-33-10-9-23-63(83(97)132)112-87(136)67(43-59-46-103-62-22-8-7-20-61(59)62)115-85(134)65(24-11-34-102-96(98)99)113-86(135)66(42-56-31-32-57-18-5-6-19-58(57)41-56)114-88(137)68(116-89(69)138)44-60-47-100-54-110-60)111-77(126)48-104-91(140)71-26-13-36-119(71)79(128)50-106-93(142)73-28-15-38-121(73)81(130)52-108-95(144)75-30-17-40-123(75)82(131)53-109-94(143)74-29-16-39-122(74)80(129)51-107-92(141)72-27-14-37-120(72)78(127)49-105-90(139)70-25-12-35-118(70)55(2)124/h5-8,18-20,22,31-32,41,46-47,54,63-75,103H,3-4,9-17,21,23-30,33-40,42-45,48-53H2,1-2H3,(H2,97,132)(H,100,110)(H,101,125)(H,104,140)(H,105,139)(H,106,142)(H,107,141)(H,108,144)(H,109,143)(H,111,126)(H,112,136)(H,113,135)(H,114,137)(H,115,134)(H,116,138)(H,117,133)(H4,98,99,102)/t63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: YGWBHPMKUPHWND-LIOUDANOSA-N
• XLogP: -5.24
• TPSA: 678.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.27
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

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 (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 118720353) is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

What is the SMILES notation for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The canonical SMILES for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(C)=O)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The InChIKey is YGWBHPMKUPHWND-LIOUDANOSA-N. The full InChI is InChI=1S/C96H131N27O21/c1-3-4-21-64(84(133)117-69-45-76(125)101-33-10-9-23-63(83(97)132)112-87(136)67(43-59-46-103-62-22-8-7-20-61(59)62)115-85(134)65(24-11-34-102-96(98)99)113-86(135)66(42-56-31-32-57-18-5-6-19-58(57)41-56)114-88(137)68(116-89(69)138)44-60-47-100-54-110-60)111-77(126)48-104-91(140)71-26-13-36-119(71)79(128)50-106-93(142)73-28-15-38-121(73)81(130)52-108-95(144)75-30-17-40-123(75)82(131)53-109-94(143)74-29-16-39-122(74)80(129)51-107-92(141)72-27-14-37-120(72)78(127)49-105-90(139)70-25-12-35-118(70)55(2)124/h5-8,18-20,22,31-32,41,46-47,54,63-75,103H,3-4,9-17,21,23-30,33-40,42-45,48-53H2,1-2H3,(H2,97,132)(H,100,110)(H,101,125)(H,104,140)(H,105,139)(H,106,142)(H,107,141)(H,108,144)(H,109,143)(H,111,126)(H,112,136)(H,113,135)(H,114,137)(H,115,134)(H,116,138)(H,117,133)(H4,98,99,102)/t63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.

What are the key properties of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1999.27 g/mol, XLogP of -5.24, 35 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 118720353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).