(2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid

C102H156N26O23 — CID 59157545

About (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid

(2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid (PubChem CID 59157545) has the molecular formula C102H156N26O23 and a molecular weight of 2114.53 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid
• PubChem CID: 59157545
• Molecular Formula: C102H156N26O23
• Molecular Weight: 2114.53 g/mol
• Exact Mass: 2113.18
• IUPAC Name: (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC1=CCC=N1)NC(=O)CNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C102H156N26O23/c1-3-4-35-75(90(138)120-79-43-42-69(131)32-21-17-22-36-73(64(2)130)115-95(143)81(56-67-59-112-74-37-25-24-34-72(67)74)121-91(139)76(38-27-48-110-101(104)105)117-94(142)80(54-65-29-18-16-19-30-65)122-98(146)84-58-71(133)61-128(84)99(79)147)118-97(145)83(62-129)123-92(140)77(39-28-49-111-102(106)107)116-93(141)78(44-45-85(103)134)119-96(144)82(57-68-31-26-47-108-68)114-88(136)60-113-89(137)63-151-53-52-150-51-50-109-87(135)46-41-66(100(148)149)55-70(132)33-20-14-12-10-8-6-5-7-9-11-13-15-23-40-86-124-126-127-125-86/h16,18-19,24-25,29-31,34,37,47,59,66,71,73,75-84,112,129,133H,3-15,17,20-23,26-28,32-33,35-36,38-46,48-58,60-63H2,1-2H3,(H2,103,134)(H,109,135)(H,113,137)(H,114,136)(H,115,143)(H,116,141)(H,117,142)(H,118,145)(H,119,144)(H,120,138)(H,121,139)(H,122,146)(H,123,140)(H,148,149)(H4,104,105,110)(H4,106,107,111)(H,124,125,126,127)/t66-,71-,73+,75+,76+,77+,78-,79+,80-,81+,82+,83+,84+/m1/s1
• InChIKey: RTMSWJJAMYJTBD-VVWQVOPOSA-N
• XLogP: 0.31
• TPSA: 766.44 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 28
• Rotatable Bonds: 65
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.53
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	28

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 (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid (CID 59157545) is (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC1=CCC=N1)NC(=O)CNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid?

The InChIKey is RTMSWJJAMYJTBD-VVWQVOPOSA-N. The full InChI is InChI=1S/C102H156N26O23/c1-3-4-35-75(90(138)120-79-43-42-69(131)32-21-17-22-36-73(64(2)130)115-95(143)81(56-67-59-112-74-37-25-24-34-72(67)74)121-91(139)76(38-27-48-110-101(104)105)117-94(142)80(54-65-29-18-16-19-30-65)122-98(146)84-58-71(133)61-128(84)99(79)147)118-97(145)83(62-129)123-92(140)77(39-28-49-111-102(106)107)116-93(141)78(44-45-85(103)134)119-96(144)82(57-68-31-26-47-108-68)114-88(136)60-113-89(137)63-151-53-52-150-51-50-109-87(135)46-41-66(100(148)149)55-70(132)33-20-14-12-10-8-6-5-7-9-11-13-15-23-40-86-124-126-127-125-86/h16,18-19,24-25,29-31,34,37,47,59,66,71,73,75-84,112,129,133H,3-15,17,20-23,26-28,32-33,35-36,38-46,48-58,60-63H2,1-2H3,(H2,103,134)(H,109,135)(H,113,137)(H,114,136)(H,115,143)(H,116,141)(H,117,142)(H,118,145)(H,119,144)(H,120,138)(H,121,139)(H,122,146)(H,123,140)(H,148,149)(H4,104,105,110)(H4,106,107,111)(H,124,125,126,127)/t66-,71-,73+,75+,76+,77+,78-,79+,80-,81+,82+,83+,84+/m1/s1.

What are the key properties of (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid?

(2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid has a molecular weight of 2114.53 g/mol, XLogP of 0.31, 65 rotatable bonds, 24 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxo-19-(1H-tetrazol-5-yl)nonadecanoic acid is sourced from PubChem (CID 59157545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).