(2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide

C88H141N11O25S — CID 176739542

IUPAC(2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide
SMILESC=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCC(=O)NCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCn4cc(-c5cnc(=S)[nH]c5)nn4)C(C)C)O[C@H]3C[C@H]3O[C@@H](CCC1O2)C[C@@H](C)C3=C
InChIInChI=1S/C88H141N11O25S/c1-56(2)78(96-77(104)55-116-54-76(103)90-24-40-114-38-14-36-112-34-12-32-110-30-10-28-108-26-9-27-109-29-11-31-111-33-13-35-113-37-15-39-115-41-25-99-53-68(97-98-99)60-49-93-87(125)94-50-60)86(106)95-67(16-7-8-23-89)85(105)92-52-75(102)91-51-62(101)46-73-79(107-6)66-45-61(100)44-64-18-20-70-80(119-64)84-83-82(121-70)81-74(122-83)48-88(123-81,124-84)22-21-65-43-58(4)69(117-65)19-17-63-42-57(3)59(5)71(118-63)47-72(66)120-73/h49-50,53,56-57,62-67,69-74,78-84,101H,4-5,7-48,51-52,54-55,89H2,1-3,6H3,(H,90,103)(H,91,102)(H,92,105)(H,95,106)(H,96,104)(H,93,94,125)/t57-,62+,63+,64-,65+,66+,67+,69?,70+,71-,72+,73-,74?,78+,79-,80+,81+,82+,83-,84+,88+/m1/s1
InChIKeyRROMBXSOZBZJOX-KMYHMPQESA-N
MW1785.21 g/mol
LogP4.87
Rot. Bonds55

About (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide

(2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide (PubChem CID 176739542) has the molecular formula C88H141N11O25S and a molecular weight of 1785.21 g/mol. Its IUPAC name is (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide
PubChem CID176739542
Molecular FormulaC88H141N11O25S
Molecular Weight1785.21 g/mol
Exact Mass1783.98
IUPAC Name(2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide
SMILESC=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCC(=O)NCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCn4cc(-c5cnc(=S)[nH]c5)nn4)C(C)C)O[C@H]3C[C@H]3O[C@@H](CCC1O2)C[C@@H](C)C3=C
InChIInChI=1S/C88H141N11O25S/c1-56(2)78(96-77(104)55-116-54-76(103)90-24-40-114-38-14-36-112-34-12-32-110-30-10-28-108-26-9-27-109-29-11-31-111-33-13-35-113-37-15-39-115-41-25-99-53-68(97-98-99)60-49-93-87(125)94-50-60)86(106)95-67(16-7-8-23-89)85(105)92-52-75(102)91-51-62(101)46-73-79(107-6)66-45-61(100)44-64-18-20-70-80(119-64)84-83-82(121-70)81-74(122-83)48-88(123-81,124-84)22-21-65-43-58(4)69(117-65)19-17-63-42-57(3)59(5)71(118-63)47-72(66)120-73/h49-50,53,56-57,62-67,69-74,78-84,101H,4-5,7-48,51-52,54-55,89H2,1-3,6H3,(H,90,103)(H,91,102)(H,92,105)(H,95,106)(H,96,104)(H,93,94,125)/t57-,62+,63+,64-,65+,66+,67+,69?,70+,71-,72+,73-,74?,78+,79-,80+,81+,82+,83-,84+,88+/m1/s1
InChIKeyRROMBXSOZBZJOX-KMYHMPQESA-N
XLogP4.87
TPSA434.35 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds55
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.21
LogP ≤ 54.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide (CID 176739542) is (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide is C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCC(=O)NCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCn4cc(-c5cnc(=S)[nH]c5)nn4)C(C)C)O[C@H]3C[C@H]3O[C@@H](CCC1O2)C[C@@H](C)C3=C.
What is the InChIKey of (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?
The InChIKey is RROMBXSOZBZJOX-KMYHMPQESA-N. The full InChI is InChI=1S/C88H141N11O25S/c1-56(2)78(96-77(104)55-116-54-76(103)90-24-40-114-38-14-36-112-34-12-32-110-30-10-28-108-26-9-27-109-29-11-31-111-33-13-35-113-37-15-39-115-41-25-99-53-68(97-98-99)60-49-93-87(125)94-50-60)86(106)95-67(16-7-8-23-89)85(105)92-52-75(102)91-51-62(101)46-73-79(107-6)66-45-61(100)44-64-18-20-70-80(119-64)84-83-82(121-70)81-74(122-83)48-88(123-81,124-84)22-21-65-43-58(4)69(117-65)19-17-63-42-57(3)59(5)71(118-63)47-72(66)120-73/h49-50,53,56-57,62-67,69-74,78-84,101H,4-5,7-48,51-52,54-55,89H2,1-3,6H3,(H,90,103)(H,91,102)(H,92,105)(H,95,106)(H,96,104)(H,93,94,125)/t57-,62+,63+,64-,65+,66+,67+,69?,70+,71-,72+,73-,74?,78+,79-,80+,81+,82+,83-,84+,88+/m1/s1.
What are the key properties of (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?
(2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide has a molecular weight of 1785.21 g/mol, XLogP of 4.87, 55 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-oxo-2-[2-[3-[3-[3-[3-[3-[3-[3-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethylamino]ethoxy]acetyl]amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 176739542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).