(1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide

C86H152N34O26S6 — CID 176507550

About (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide

(1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide (PubChem CID 176507550) has the molecular formula C86H152N34O26S6 and a molecular weight of 2270.78 g/mol. Its IUPAC name is (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide.

Molecular Properties

• Compound Name: (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide
• PubChem CID: 176507550
• Molecular Formula: C86H152N34O26S6
• Molecular Weight: 2270.78 g/mol
• Exact Mass: 2268.99
• IUPAC Name: (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide
• SMILES: [H]/N=C(/N)NCCC[C@H](N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)N3)NC(=O)C(CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C(CC(N)=O)NC(=O)[C@H](CCCCN)NC2=O
• InChI: InChI=1S/C86H152N34O26S6/c1-41(2)28-51-75(137)109-50(20-9-13-25-90)74(136)116-59-39-151-152-40-60-83(145)120-65(44(5)123)84(146)102-32-63(126)105-47(18-7-11-23-88)72(134)108-46(17-6-10-22-87)69(131)100-31-64(127)107-54(34-122)77(139)117-58(38-150-147-35-55(118-82(59)144)78(140)103-42(3)66(93)128)80(142)113-53(33-121)70(132)101-30-62(125)106-48(21-15-27-99-86(96)97)71(133)104-43(4)67(129)114-56(36-148-149-37-57(81(143)119-60)115-68(130)45(91)16-14-26-98-85(94)95)79(141)110-49(19-8-12-24-89)73(135)112-52(29-61(92)124)76(138)111-51/h41-60,65,121-123H,6-40,87-91H2,1-5H3,(H2,92,124)(H2,93,128)(H,100,131)(H,101,132)(H,102,146)(H,103,140)(H,104,133)(H,105,126)(H,106,125)(H,107,127)(H,108,134)(H,109,137)(H,110,141)(H,111,138)(H,112,135)(H,113,142)(H,114,129)(H,115,130)(H,116,136)(H,117,139)(H,118,144)(H,119,143)(H,120,145)(H4,94,95,98)(H4,96,97,99)/t42-,43-,44+,45-,46-,47-,48?,49-,50?,51-,52?,53-,54-,55-,56-,57-,58-,59+,60-,65-/m0/s1
• InChIKey: WKOVOITUIMWCMQ-QYSMJHFKSA-N
• XLogP: -15.57
• TPSA: 1011.87 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2270.78
LogP ≤ 5	-15.57
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	39

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 (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide?

The IUPAC name of (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide (CID 176507550) is (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide.

What is the SMILES notation for (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide?

The canonical SMILES for (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide is [H]/N=C(/N)NCCC[C@H](N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)N3)NC(=O)C(CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C(CC(N)=O)NC(=O)[C@H](CCCCN)NC2=O.

What is the InChIKey of (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide?

The InChIKey is WKOVOITUIMWCMQ-QYSMJHFKSA-N. The full InChI is InChI=1S/C86H152N34O26S6/c1-41(2)28-51-75(137)109-50(20-9-13-25-90)74(136)116-59-39-151-152-40-60-83(145)120-65(44(5)123)84(146)102-32-63(126)105-47(18-7-11-23-88)72(134)108-46(17-6-10-22-87)69(131)100-31-64(127)107-54(34-122)77(139)117-58(38-150-147-35-55(118-82(59)144)78(140)103-42(3)66(93)128)80(142)113-53(33-121)70(132)101-30-62(125)106-48(21-15-27-99-86(96)97)71(133)104-43(4)67(129)114-56(36-148-149-37-57(81(143)119-60)115-68(130)45(91)16-14-26-98-85(94)95)79(141)110-49(19-8-12-24-89)73(135)112-52(29-61(92)124)76(138)111-51/h41-60,65,121-123H,6-40,87-91H2,1-5H3,(H2,92,124)(H2,93,128)(H,100,131)(H,101,132)(H,102,146)(H,103,140)(H,104,133)(H,105,126)(H,106,125)(H,107,127)(H,108,134)(H,109,137)(H,110,141)(H,111,138)(H,112,135)(H,113,142)(H,114,129)(H,115,130)(H,116,136)(H,117,139)(H,118,144)(H,119,143)(H,120,145)(H4,94,95,98)(H4,96,97,99)/t42-,43-,44+,45-,46-,47-,48?,49-,50?,51-,52?,53-,54-,55-,56-,57-,58-,59+,60-,65-/m0/s1.

What are the key properties of (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide?

(1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide has a molecular weight of 2270.78 g/mol, XLogP of -15.57, 36 rotatable bonds, 37 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide is sourced from PubChem (CID 176507550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).