3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine

C64H91I2N17O26 — CID 90872682

About 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine

3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine (PubChem CID 90872682) has the molecular formula C64H91I2N17O26 and a molecular weight of 1768.33 g/mol. Its IUPAC name is 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine.

Molecular Properties

• Compound Name: 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine
• PubChem CID: 90872682
• Molecular Formula: C64H91I2N17O26
• Molecular Weight: 1768.33 g/mol
• Exact Mass: 1767.44
• IUPAC Name: 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine
• SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(O)O)C(=O)NC(C)C(=O)NC(CC(O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(O)O)C(=O)NC(CC(=O)c2ccccc2N)C(=O)OC1C.II
• InChI: InChI=1S/C64H91N17O26.I2/c1-27(16-48(88)89)52-63(105)79-42(18-44(84)33-11-5-7-12-34(33)66)64(106)107-29(3)53(81-60(102)41(22-51(94)95)78-59(101)38(19-45(67)85)76-58(100)37(72-30(4)83)17-31-23-68-35-13-8-6-10-32(31)35)62(104)70-25-46(86)73-36(14-9-15-65)56(98)77-40(21-50(92)93)57(99)71-28(2)54(96)75-39(20-49(90)91)55(97)69-24-47(87)74-43(26-82)61(103)80-52;1-2/h5-8,10-13,23,27-29,36-43,48-50,52-53,68,82,88-93H,9,14-22,24-26,65-66H2,1-4H3,(H2,67,85)(H,69,97)(H,70,104)(H,71,99)(H,72,83)(H,73,86)(H,74,87)(H,75,96)(H,76,100)(H,77,98)(H,78,101)(H,79,105)(H,80,103)(H,81,102)(H,94,95)
• InChIKey: IRXSWHYJJZZCEF-UHFFFAOYSA-N
• XLogP: -9.29
• TPSA: 711.50 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.33
LogP ≤ 5	-9.29
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine?

The IUPAC name of 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine (CID 90872682) is 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine.

What is the SMILES notation for 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine?

The canonical SMILES for 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(O)O)C(=O)NC(C)C(=O)NC(CC(O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(O)O)C(=O)NC(CC(=O)c2ccccc2N)C(=O)OC1C.II.

What is the InChIKey of 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine?

The InChIKey is IRXSWHYJJZZCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H91N17O26.I2/c1-27(16-48(88)89)52-63(105)79-42(18-44(84)33-11-5-7-12-34(33)66)64(106)107-29(3)53(81-60(102)41(22-51(94)95)78-59(101)38(19-45(67)85)76-58(100)37(72-30(4)83)17-31-23-68-35-13-8-6-10-32(31)35)62(104)70-25-46(86)73-36(14-9-15-65)56(98)77-40(21-50(92)93)57(99)71-28(2)54(96)75-39(20-49(90)91)55(97)69-24-47(87)74-43(26-82)61(103)80-52;1-2/h5-8,10-13,23,27-29,36-43,48-50,52-53,68,82,88-93H,9,14-22,24-26,65-66H2,1-4H3,(H2,67,85)(H,69,97)(H,70,104)(H,71,99)(H,72,83)(H,73,86)(H,74,87)(H,75,96)(H,76,100)(H,77,98)(H,78,101)(H,79,105)(H,80,103)(H,81,102)(H,94,95);.

What are the key properties of 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine?

3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine has a molecular weight of 1768.33 g/mol, XLogP of -9.29, 27 rotatable bonds, 25 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-(4,4-dihydroxybutan-2-yl)-15,21-bis(2,2-dihydroxyethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;molecular iodine is sourced from PubChem (CID 90872682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).