(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide
C58H83N13O16S — CID 164758814
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChIInChI=1S/C58H83N13O16S/c1-10-28(4)47-53(83)61-22-44(77)64-40-26-88(87)56-36(35-16-15-33(73)17-37(35)67-56)19-38(50(80)60-23-45(78)68-47)65-55(85)48(29(5)42(75)25-72)69-52(82)41-18-34(74)24-71(41)57(86)39(66-51(40)81)20-43(76)59-21-31-11-13-32(14-12-31)63-49(79)30(6)62-54(84)46(27(2)3)70-58(7,8)9/h11-17,27-30,34,38-42,46-48,67,70,72-75H,10,18-26H2,1-9H3,(H,59,76)(H,60,80)(H,61,83)(H,62,84)(H,63,79)(H,64,77)(H,65,85)(H,66,81)(H,68,78)(H,69,82)/t28-,29-,30-,34+,38-,39-,40-,41-,42-,46-,47-,48-,88?/m0/s1
InChIKeyZPQHJEBHNGGSSO-YTBCGINZSA-N
MW1250.44 g/mol
LogP-3.23
Rot. Bonds15
About (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide
(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide (PubChem CID 164758814) has the molecular formula C58H83N13O16S and a molecular weight of 1250.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide |
|---|---|
| PubChem CID | 164758814 |
| Molecular Formula | C58H83N13O16S |
| Molecular Weight | 1250.44 g/mol |
| Exact Mass | 1249.58 |
| IUPAC Name | (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2 |
| InChI | InChI=1S/C58H83N13O16S/c1-10-28(4)47-53(83)61-22-44(77)64-40-26-88(87)56-36(35-16-15-33(73)17-37(35)67-56)19-38(50(80)60-23-45(78)68-47)65-55(85)48(29(5)42(75)25-72)69-52(82)41-18-34(74)24-71(41)57(86)39(66-51(40)81)20-43(76)59-21-31-11-13-32(14-12-31)63-49(79)30(6)62-54(84)46(27(2)3)70-58(7,8)9/h11-17,27-30,34,38-42,46-48,67,70,72-75H,10,18-26H2,1-9H3,(H,59,76)(H,60,80)(H,61,83)(H,62,84)(H,63,79)(H,64,77)(H,65,85)(H,66,81)(H,68,78)(H,69,82)/t28-,29-,30-,34+,38-,39-,40-,41-,42-,46-,47-,48-,88?/m0/s1 |
| InChIKey | ZPQHJEBHNGGSSO-YTBCGINZSA-N |
| XLogP | -3.23 |
| TPSA | 437.12 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1250.44 |
| LogP ≤ 5 | -3.23 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide (CID 164758814) is (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.
What is the InChIKey of (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide?
The InChIKey is ZPQHJEBHNGGSSO-YTBCGINZSA-N. The full InChI is InChI=1S/C58H83N13O16S/c1-10-28(4)47-53(83)61-22-44(77)64-40-26-88(87)56-36(35-16-15-33(73)17-37(35)67-56)19-38(50(80)60-23-45(78)68-47)65-55(85)48(29(5)42(75)25-72)69-52(82)41-18-34(74)24-71(41)57(86)39(66-51(40)81)20-43(76)59-21-31-11-13-32(14-12-31)63-49(79)30(6)62-54(84)46(27(2)3)70-58(7,8)9/h11-17,27-30,34,38-42,46-48,67,70,72-75H,10,18-26H2,1-9H3,(H,59,76)(H,60,80)(H,61,83)(H,62,84)(H,63,79)(H,64,77)(H,65,85)(H,66,81)(H,68,78)(H,69,82)/t28-,29-,30-,34+,38-,39-,40-,41-,42-,46-,47-,48-,88?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide?
(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide has a molecular weight of 1250.44 g/mol, XLogP of -3.23, 15 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide is sourced from PubChem (CID 164758814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164758814 — identifiers, structure, computed properties (public domain)
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