2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 165101045) has the molecular formula C50H74N8O14S3 and a molecular weight of 1107.38 g/mol. Its IUPAC name is 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

Molecular Properties

Compound Name	2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
PubChem CID	165101045
Molecular Formula	C50H74N8O14S3
Molecular Weight	1107.38 g/mol
Exact Mass	1106.45
IUPAC Name	2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
SMILES	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCCCSSCCCC(C)C)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C50H74N8O14S3/c1-6-27(4)44-48(69)53-21-42(65)54-36-25-75(71)49-34(33-11-10-32(20-35(33)55-49)72-12-8-14-74-73-13-7-9-26(2)3)15-29(46(67)52-22-43(66)56-44)16-39(62)45(28(5)40(63)24-59)57-47(68)37-19-31(60)23-58(37)50(70)30(17-38(36)61)18-41(51)64/h10-11,20,26-31,36-37,40,44-45,55,59-60,63H,6-9,12-19,21-25H2,1-5H3,(H2,51,64)(H,52,67)(H,53,69)(H,54,65)(H,56,66)(H,57,68)/t27-,28-,29+,30-,31?,36?,37-,40-,44-,45-,75+/m0/s1
InChIKey	VXCRKYYUNALISP-HBNBWERASA-N
XLogP	0.14
TPSA	345.82 Å²
H-Bond Donors	10
H-Bond Acceptors	16
Rotatable Bonds	17
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.38
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The IUPAC name of 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 165101045) is 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

What is the SMILES notation for 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The canonical SMILES for 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCCCSSCCCC(C)C)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is VXCRKYYUNALISP-HBNBWERASA-N. The full InChI is InChI=1S/C50H74N8O14S3/c1-6-27(4)44-48(69)53-21-42(65)54-36-25-75(71)49-34(33-11-10-32(20-35(33)55-49)72-12-8-14-74-73-13-7-9-26(2)3)15-29(46(67)52-22-43(66)56-44)16-39(62)45(28(5)40(63)24-59)57-47(68)37-19-31(60)23-58(37)50(70)30(17-38(36)61)18-41(51)64/h10-11,20,26-31,36-37,40,44-45,55,59-60,63H,6-9,12-19,21-25H2,1-5H3,(H2,51,64)(H,52,67)(H,53,69)(H,54,65)(H,56,66)(H,57,68)/t27-,28-,29+,30-,31?,36?,37-,40-,44-,45-,75+/m0/s1.

What are the key properties of 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

Where does this data come from?

All data for 2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is sourced from PubChem (CID 165101045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).