N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide

C120H149N27O25 — CID 162656589

About N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide

N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide (PubChem CID 162656589) has the molecular formula C120H149N27O25 and a molecular weight of 2369.68 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide
• PubChem CID: 162656589
• Molecular Formula: C120H149N27O25
• Molecular Weight: 2369.68 g/mol
• Exact Mass: 2368.12
• IUPAC Name: N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C120H149N27O25/c1-65-101(153)134-68(4)104(156)139-90(45-46-96(150)128-51-54-169-55-56-170-64-97(151)138-86(100(121)152)27-14-15-47-129-106(158)77-37-42-83-82(63-77)116(168)172-120(83)84-43-35-75-61-78(148)38-40-80(75)98(84)171-99-81-41-39-79(149)62-76(81)36-44-85(99)120)108(160)137-67(3)103(155)135-69(5)105(157)143-91(58-70-21-8-6-9-22-70)111(163)144-92(60-72-33-34-73-25-12-13-26-74(73)57-72)112(164)145-93(59-71-23-10-7-11-24-71)114(166)147-53-20-32-95(147)115(167)146-52-19-31-94(146)113(165)142-89(30-18-50-132-119(126)127)110(162)141-88(29-17-49-131-118(124)125)109(161)140-87(28-16-48-130-117(122)123)107(159)136-66(2)102(154)133-65/h6-13,21-26,33-44,57,61-63,65-69,86-95,148-149H,14-20,27-32,45-56,58-60,64H2,1-5H3,(H2,121,152)(H,128,150)(H,129,158)(H,133,154)(H,134,153)(H,135,155)(H,136,159)(H,137,160)(H,138,151)(H,139,156)(H,140,161)(H,141,162)(H,142,165)(H,143,157)(H,144,163)(H,145,164)(H4,122,123,130)(H4,124,125,131)(H4,126,127,132)/t65-,66-,67-,68-,69-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+/m0/s1
• InChIKey: ACTRKYRIELPIRR-HRNXYOACSA-N
• XLogP: 0.36
• TPSA: 800.36 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2369.68
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	27
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 N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide?

The IUPAC name of N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide (CID 162656589) is N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide.

What is the SMILES notation for N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide?

The canonical SMILES for N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide?

The InChIKey is ACTRKYRIELPIRR-HRNXYOACSA-N. The full InChI is InChI=1S/C120H149N27O25/c1-65-101(153)134-68(4)104(156)139-90(45-46-96(150)128-51-54-169-55-56-170-64-97(151)138-86(100(121)152)27-14-15-47-129-106(158)77-37-42-83-82(63-77)116(168)172-120(83)84-43-35-75-61-78(148)38-40-80(75)98(84)171-99-81-41-39-79(149)62-76(81)36-44-85(99)120)108(160)137-67(3)103(155)135-69(5)105(157)143-91(58-70-21-8-6-9-22-70)111(163)144-92(60-72-33-34-73-25-12-13-26-74(73)57-72)112(164)145-93(59-71-23-10-7-11-24-71)114(166)147-53-20-32-95(147)115(167)146-52-19-31-94(146)113(165)142-89(30-18-50-132-119(126)127)110(162)141-88(29-17-49-131-118(124)125)109(161)140-87(28-16-48-130-117(122)123)107(159)136-66(2)102(154)133-65/h6-13,21-26,33-44,57,61-63,65-69,86-95,148-149H,14-20,27-32,45-56,58-60,64H2,1-5H3,(H2,121,152)(H,128,150)(H,129,158)(H,133,154)(H,134,153)(H,135,155)(H,136,159)(H,137,160)(H,138,151)(H,139,156)(H,140,161)(H,141,162)(H,142,165)(H,143,157)(H,144,163)(H,145,164)(H4,122,123,130)(H4,124,125,131)(H4,126,127,132)/t65-,66-,67-,68-,69-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+/m0/s1.

What are the key properties of N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide?

N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide has a molecular weight of 2369.68 g/mol, XLogP of 0.36, 37 rotatable bonds, 27 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide is sourced from PubChem (CID 162656589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).