(8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide

(8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide (PubChem CID 122191119) has the molecular formula C64H89N15O10S3 and a molecular weight of 1324.71 g/mol. Its IUPAC name is (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide.

Molecular Properties

Compound Name	(8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide
PubChem CID	122191119
Molecular Formula	C64H89N15O10S3
Molecular Weight	1324.71 g/mol
Exact Mass	1323.61
IUPAC Name	(8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide
SMILES	NCCOCCOCCNC(=O)[C@@H]1CSCc2cccc(c2)CSCCC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChI	InChI=1S/C64H89N15O10S3/c65-26-31-88-33-34-89-32-29-70-56(81)51-41-92-40-44-17-10-16-43(36-44)39-91-35-25-53(80)78-55(54(45-18-6-2-7-19-45)46-20-8-3-9-21-46)62(87)79-30-13-24-52(79)61(86)74-48(23-12-28-72-64(68)69)58(83)76-50(38-90)60(85)73-47(22-11-27-71-63(66)67)57(82)75-49(59(84)77-51)37-42-14-4-1-5-15-42/h1-10,14-21,36,47-52,54-55,90H,11-13,22-35,37-41,65H2,(H,70,81)(H,73,85)(H,74,86)(H,75,82)(H,76,83)(H,77,84)(H,78,80)(H4,66,67,71)(H4,68,69,72)/t47-,48-,49-,50-,51-,52-,55-/m0/s1
InChIKey	WWGJHCIBBUJKEK-BYYYLUPESA-N
XLogP	0.68
TPSA	397.29 Å²
H-Bond Donors	13
H-Bond Acceptors	16
Rotatable Bonds	23
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.71
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide?

The IUPAC name of (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide (CID 122191119) is (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide.

What is the SMILES notation for (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide?

The canonical SMILES for (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide is NCCOCCOCCNC(=O)[C@@H]1CSCc2cccc(c2)CSCCC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide?

The InChIKey is WWGJHCIBBUJKEK-BYYYLUPESA-N. The full InChI is InChI=1S/C64H89N15O10S3/c65-26-31-88-33-34-89-32-29-70-56(81)51-41-92-40-44-17-10-16-43(36-44)39-91-35-25-53(80)78-55(54(45-18-6-2-7-19-45)46-20-8-3-9-21-46)62(87)79-30-13-24-52(79)61(86)74-48(23-12-28-72-64(68)69)58(83)76-50(38-90)60(85)73-47(22-11-27-71-63(66)67)57(82)75-49(59(84)77-51)37-42-14-4-1-5-15-42/h1-10,14-21,36,47-52,54-55,90H,11-13,22-35,37-41,65H2,(H,70,81)(H,73,85)(H,74,86)(H,75,82)(H,76,83)(H,77,84)(H,78,80)(H4,66,67,71)(H4,68,69,72)/t47-,48-,49-,50-,51-,52-,55-/m0/s1.

What are the key properties of (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide?

Where does this data come from?

All data for (8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide is sourced from PubChem (CID 122191119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).