[3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate

C106H181N37O30 — CID 24969638

About [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate

[3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate (PubChem CID 24969638) has the molecular formula C106H181N37O30 and a molecular weight of 2453.84 g/mol. Its IUPAC name is [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate.

Molecular Properties

• Compound Name: [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate
• PubChem CID: 24969638
• Molecular Formula: C106H181N37O30
• Molecular Weight: 2453.84 g/mol
• Exact Mass: 2452.38
• IUPAC Name: [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate
• SMILES: [H]/N=C(\N)NCCNC(=O)CCN(CCCCCC(=O)OC(CO)C(OC(=O)CCCCCN(CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H])C(OC(=O)CCCCCN(CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H])C(COC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(=O)CCCCCN(CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H]
• InChI: InChI=1S/C106H181N37O30/c1-64-90(159)67(58-85(168-64)171-69-60-106(165,72(146)62-145)59-66-87(69)94(163)89-88(92(66)161)91(160)65-16-15-17-68(166-2)86(65)93(89)162)139-105(164)167-63-71(170-82(156)19-8-4-12-47-141(52-24-75(149)125-32-40-133-99(111)112)53-25-76(150)126-33-41-134-100(113)114)96(173-84(158)21-10-6-14-49-143(56-28-79(153)129-36-44-137-103(119)120)57-29-80(154)130-37-45-138-104(121)122)95(172-83(157)20-9-5-13-48-142(54-26-77(151)127-34-42-135-101(115)116)55-27-78(152)128-35-43-136-102(117)118)70(61-144)169-81(155)18-7-3-11-46-140(50-22-73(147)123-30-38-131-97(107)108)51-23-74(148)124-31-39-132-98(109)110/h15-17,64,67,69-71,85,90,95-96,144-145,159,161,163,165H,3-14,18-63H2,1-2H3,(H,123,147)(H,124,148)(H,125,149)(H,126,150)(H,127,151)(H,128,152)(H,129,153)(H,130,154)(H,139,164)(H4,107,108,131)(H4,109,110,132)(H4,111,112,133)(H4,113,114,134)(H4,115,116,135)(H4,117,118,136)(H4,119,120,137)(H4,121,122,138)/t64-,67-,69-,70?,71?,85-,90+,95?,96?,106-/m0/s1
• InChIKey: PGRZVPUVSGTHFG-SGWYTRMLSA-N
• XLogP: -9.23
• TPSA: 1084.77 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 42
• Rotatable Bonds: 88
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2453.84
LogP ≤ 5	-9.23
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate?

The IUPAC name of [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate (CID 24969638) is [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate.

What is the SMILES notation for [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate?

The canonical SMILES for [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate is [H]/N=C(\N)NCCNC(=O)CCN(CCCCCC(=O)OC(CO)C(OC(=O)CCCCCN(CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H])C(OC(=O)CCCCCN(CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H])C(COC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(=O)CCCCCN(CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H])CCC(=O)NCCN/C(N)=N/[H].

What is the InChIKey of [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate?

The InChIKey is PGRZVPUVSGTHFG-SGWYTRMLSA-N. The full InChI is InChI=1S/C106H181N37O30/c1-64-90(159)67(58-85(168-64)171-69-60-106(165,72(146)62-145)59-66-87(69)94(163)89-88(92(66)161)91(160)65-16-15-17-68(166-2)86(65)93(89)162)139-105(164)167-63-71(170-82(156)19-8-4-12-47-141(52-24-75(149)125-32-40-133-99(111)112)53-25-76(150)126-33-41-134-100(113)114)96(173-84(158)21-10-6-14-49-143(56-28-79(153)129-36-44-137-103(119)120)57-29-80(154)130-37-45-138-104(121)122)95(172-83(157)20-9-5-13-48-142(54-26-77(151)127-34-42-135-101(115)116)55-27-78(152)128-35-43-136-102(117)118)70(61-144)169-81(155)18-7-3-11-46-140(50-22-73(147)123-30-38-131-97(107)108)51-23-74(148)124-31-39-132-98(109)110/h15-17,64,67,69-71,85,90,95-96,144-145,159,161,163,165H,3-14,18-63H2,1-2H3,(H,123,147)(H,124,148)(H,125,149)(H,126,150)(H,127,151)(H,128,152)(H,129,153)(H,130,154)(H,139,164)(H4,107,108,131)(H4,109,110,132)(H4,111,112,133)(H4,113,114,134)(H4,115,116,135)(H4,117,118,136)(H4,119,120,137)(H4,121,122,138)/t64-,67-,69-,70?,71?,85-,90+,95?,96?,106-/m0/s1.

What are the key properties of [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate?

[3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate has a molecular weight of 2453.84 g/mol, XLogP of -9.23, 88 rotatable bonds, 39 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tris[6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoyloxy]-1-hydroxy-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]hexan-2-yl] 6-[bis[3-(2-carbamimidamidoethylamino)-3-oxopropyl]amino]hexanoate is sourced from PubChem (CID 24969638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).