2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid

C83H123N33O27S4Se2 — CID 25268525

About 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid

2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid (PubChem CID 25268525) has the molecular formula C83H123N33O27S4Se2 and a molecular weight of 2309.23 g/mol. Its IUPAC name is 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid
• PubChem CID: 25268525
• Molecular Formula: C83H123N33O27S4Se2
• Molecular Weight: 2309.23 g/mol
• Exact Mass: 2309.66
• IUPAC Name: 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2C[Se][Se]C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCC(=O)N3)C(=O)[15NH][13C@H]3[13CH2]SS[13CH2][13C@H]([15NH]C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CC(=O)O)NC1=O)[13C](=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)N[13C]3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C83H123N33O27S4Se2/c1-36-65(127)102-42(11-6-16-93-82(88)89)69(131)113-55-32-147-146-31-54-78(140)107-47(20-58(85)119)66(128)97-25-61(122)96-26-62(123)101-53(30-145-144-29-52(64(87)126)112-79(55)141)77(139)111-51(28-118)76(138)110-50(27-117)75(137)103-41(10-4-5-15-84)67(129)105-45(18-37-23-95-40-9-3-2-8-39(37)40)72(134)115-56(33-148-149-34-57(81(143)114-54)116-73(135)48(21-59(86)120)108-70(132)44-13-14-60(121)100-44)80(142)104-43(12-7-17-94-83(90)91)68(130)109-49(22-63(124)125)74(136)106-46(71(133)99-36)19-38-24-92-35-98-38/h2-3,8-9,23-24,35-36,41-57,95,117-118H,4-7,10-22,25-34,84H2,1H3,(H2,85,119)(H2,86,120)(H2,87,126)(H,92,98)(H,96,122)(H,97,128)(H,99,133)(H,100,121)(H,101,123)(H,102,127)(H,103,137)(H,104,142)(H,105,129)(H,106,136)(H,107,140)(H,108,132)(H,109,130)(H,110,138)(H,111,139)(H,112,141)(H,113,131)(H,114,143)(H,115,134)(H,116,135)(H,124,125)(H4,88,89,93)(H4,90,91,94)/t36-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1/i31+1,32+1,54+1,55+1,78+1,79+1,113+1,114+1
• InChIKey: RHXBNHSPFSECQX-WXKOCRMWSA-N
• XLogP: -16.24
• TPSA: 983.32 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2309.23
LogP ≤ 5	-16.24
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid (CID 25268525) is 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2C[Se][Se]C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCC(=O)N3)C(=O)[15NH][13C@H]3[13CH2]SS[13CH2][13C@H]([15NH]C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CC(=O)O)NC1=O)[13C](=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)N[13C]3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid?

The InChIKey is RHXBNHSPFSECQX-WXKOCRMWSA-N. The full InChI is InChI=1S/C83H123N33O27S4Se2/c1-36-65(127)102-42(11-6-16-93-82(88)89)69(131)113-55-32-147-146-31-54-78(140)107-47(20-58(85)119)66(128)97-25-61(122)96-26-62(123)101-53(30-145-144-29-52(64(87)126)112-79(55)141)77(139)111-51(28-118)76(138)110-50(27-117)75(137)103-41(10-4-5-15-84)67(129)105-45(18-37-23-95-40-9-3-2-8-39(37)40)72(134)115-56(33-148-149-34-57(81(143)114-54)116-73(135)48(21-59(86)120)108-70(132)44-13-14-60(121)100-44)80(142)104-43(12-7-17-94-83(90)91)68(130)109-49(22-63(124)125)74(136)106-46(71(133)99-36)19-38-24-92-35-98-38/h2-3,8-9,23-24,35-36,41-57,95,117-118H,4-7,10-22,25-34,84H2,1H3,(H2,85,119)(H2,86,120)(H2,87,126)(H,92,98)(H,96,122)(H,97,128)(H,99,133)(H,100,121)(H,101,123)(H,102,127)(H,103,137)(H,104,142)(H,105,129)(H,106,136)(H,107,140)(H,108,132)(H,109,130)(H,110,138)(H,111,139)(H,112,141)(H,113,131)(H,114,143)(H,115,134)(H,116,135)(H,124,125)(H4,88,89,93)(H4,90,91,94)/t36-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1/i31+1,32+1,54+1,55+1,78+1,79+1,113+1,114+1.

What are the key properties of 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid?

2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid has a molecular weight of 2309.23 g/mol, XLogP of -16.24, 29 rotatable bonds, 35 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid is sourced from PubChem (CID 25268525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).