(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide

C66H103N25O19S4 — CID 155524026

About (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide

(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide (PubChem CID 155524026) has the molecular formula C66H103N25O19S4 and a molecular weight of 1678.97 g/mol. Its IUPAC name is (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide.

Molecular Properties

• Compound Name: (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide
• PubChem CID: 155524026
• Molecular Formula: C66H103N25O19S4
• Molecular Weight: 1678.97 g/mol
• Exact Mass: 1677.67
• IUPAC Name: (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
• InChI: InChI=1S/C66H103N25O19S4/c1-30(2)15-36-54(99)86-42(51(69)96)24-111-113-27-45-60(105)84-40(22-92)56(101)83-39(17-34-21-73-29-76-34)65(110)90-13-7-10-46(90)61(106)77-32(5)52(97)87-44(26-114-112-25-43(58(103)88-45)78-49(95)19-67)59(104)85-41(23-93)57(102)89-50(31(3)4)63(108)81-37(18-48(68)94)55(100)82-38(16-33-20-72-28-75-33)64(109)91-14-8-11-47(91)62(107)79-35(53(98)80-36)9-6-12-74-66(70)71/h20-21,28-32,35-47,50,92-93H,6-19,22-27,67H2,1-5H3,(H2,68,94)(H2,69,96)(H,72,75)(H,73,76)(H,77,106)(H,78,95)(H,79,107)(H,80,98)(H,81,108)(H,82,100)(H,83,101)(H,84,105)(H,85,104)(H,86,99)(H,87,97)(H,88,103)(H,89,102)(H4,70,71,74)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1
• InChIKey: QGZBKYBWQCGNTH-ACLHXQJVSA-N
• XLogP: -9.93
• TPSA: 693.34 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.97
LogP ≤ 5	-9.93
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

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,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide?

The IUPAC name of (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide (CID 155524026) is (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide.

What is the SMILES notation for (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide?

The canonical SMILES for (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2.

What is the InChIKey of (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide?

The InChIKey is QGZBKYBWQCGNTH-ACLHXQJVSA-N. The full InChI is InChI=1S/C66H103N25O19S4/c1-30(2)15-36-54(99)86-42(51(69)96)24-111-113-27-45-60(105)84-40(22-92)56(101)83-39(17-34-21-73-29-76-34)65(110)90-13-7-10-46(90)61(106)77-32(5)52(97)87-44(26-114-112-25-43(58(103)88-45)78-49(95)19-67)59(104)85-41(23-93)57(102)89-50(31(3)4)63(108)81-37(18-48(68)94)55(100)82-38(16-33-20-72-28-75-33)64(109)91-14-8-11-47(91)62(107)79-35(53(98)80-36)9-6-12-74-66(70)71/h20-21,28-32,35-47,50,92-93H,6-19,22-27,67H2,1-5H3,(H2,68,94)(H2,69,96)(H,72,75)(H,73,76)(H,77,106)(H,78,95)(H,79,107)(H,80,98)(H,81,108)(H,82,100)(H,83,101)(H,84,105)(H,85,104)(H,86,99)(H,87,97)(H,88,103)(H,89,102)(H4,70,71,74)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1.

What are the key properties of (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide?

(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide has a molecular weight of 1678.97 g/mol, XLogP of -9.93, 18 rotatable bonds, 22 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide is sourced from PubChem (CID 155524026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).