(1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide

C87H122N22O20S — CID 130400345

About (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide

(1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide (PubChem CID 130400345) has the molecular formula C87H122N22O20S and a molecular weight of 1828.13 g/mol. Its IUPAC name is (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide.

Molecular Properties

• Compound Name: (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide
• PubChem CID: 130400345
• Molecular Formula: C87H122N22O20S
• Molecular Weight: 1828.13 g/mol
• Exact Mass: 1826.89
• IUPAC Name: (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCC(=O)NCC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
• InChI: InChI=1S/C87H122N22O20S/c1-8-10-23-66-79(122)98-58(22-16-33-92-87(89)90)76(119)104-65(75(118)95-42-70(88)113)45-130-46-72(115)97-62(36-49-26-28-52(111)29-27-49)82(125)105(5)48(4)74(117)100-60-32-34-91-71(114)31-30-59(99-73(116)47(3)96-80(123)67-25-17-35-108(67)84(60)127)85(128)109-43-53(112)39-69(109)81(124)101-61(37-50-40-93-56-20-14-12-18-54(50)56)77(120)103-64(44-110)78(121)102-63(38-51-41-94-57-21-15-13-19-55(51)57)83(126)107(7)68(24-11-9-2)86(129)106(66)6/h12-15,18-21,26-29,40-41,47-48,53,58-69,93-94,110-112H,8-11,16-17,22-25,30-39,42-46H2,1-7H3,(H2,88,113)(H,91,114)(H,95,118)(H,96,123)(H,97,115)(H,98,122)(H,99,116)(H,100,117)(H,101,124)(H,102,121)(H,103,120)(H,104,119)(H4,89,90,92)/t47-,48-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
• InChIKey: NRXJHZIPMZEKCO-FMBICKKASA-N
• XLogP: -3.50
• TPSA: 618.91 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.13
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

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 (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

The IUPAC name of (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide (CID 130400345) is (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide.

What is the SMILES notation for (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

The canonical SMILES for (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCC(=O)NCC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2.

What is the InChIKey of (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

The InChIKey is NRXJHZIPMZEKCO-FMBICKKASA-N. The full InChI is InChI=1S/C87H122N22O20S/c1-8-10-23-66-79(122)98-58(22-16-33-92-87(89)90)76(119)104-65(75(118)95-42-70(88)113)45-130-46-72(115)97-62(36-49-26-28-52(111)29-27-49)82(125)105(5)48(4)74(117)100-60-32-34-91-71(114)31-30-59(99-73(116)47(3)96-80(123)67-25-17-35-108(67)84(60)127)85(128)109-43-53(112)39-69(109)81(124)101-61(37-50-40-93-56-20-14-12-18-54(50)56)77(120)103-64(44-110)78(121)102-63(38-51-41-94-57-21-15-13-19-55(51)57)83(126)107(7)68(24-11-9-2)86(129)106(66)6/h12-15,18-21,26-29,40-41,47-48,53,58-69,93-94,110-112H,8-11,16-17,22-25,30-39,42-46H2,1-7H3,(H2,88,113)(H,91,114)(H,95,118)(H,96,123)(H,97,115)(H,98,122)(H,99,116)(H,100,117)(H,101,124)(H,102,121)(H,103,120)(H,104,119)(H4,89,90,92)/t47-,48-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1.

What are the key properties of (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

(1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide has a molecular weight of 1828.13 g/mol, XLogP of -3.50, 20 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7S,10S,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-25-(3-carbamimidamidopropyl)-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-10,16-bis(1H-indol-3-ylmethyl)-18,21,36,37,49-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,54-pentadecaoxo-30-thia-3,9,12,15,18,21,24,27,33,36,39,42,48,51,55-pentadecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide is sourced from PubChem (CID 130400345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).