N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

C62H84N14O17S2 — CID 167216124

About N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (PubChem CID 167216124) has the molecular formula C62H84N14O17S2 and a molecular weight of 1361.57 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
• PubChem CID: 167216124
• Molecular Formula: C62H84N14O17S2
• Molecular Weight: 1361.57 g/mol
• Exact Mass: 1360.56
• IUPAC Name: N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)NC(CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCN3C(=O)CC(SC)C3=O)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/C62H84N14O17S2/c1-8-30(4)51-57(89)65-24-47(82)68-41-28-95-60-37(36-11-9-10-12-38(36)71-60)20-39(54(86)64-25-48(83)73-51)69-59(91)52(31(5)43(79)27-77)74-56(88)42-19-35(78)26-76(42)61(92)40(70-55(41)87)21-46(81)63-23-33-13-15-34(16-14-33)67-53(85)32(6)66-58(90)50(29(2)3)72-45(80)17-18-75-49(84)22-44(94-7)62(75)93/h9-16,29-32,35,39-44,50-52,71,77-79H,8,17-28H2,1-7H3,(H,63,81)(H,64,86)(H,65,89)(H,66,90)(H,67,85)(H,68,82)(H,69,91)(H,70,87)(H,72,80)(H,73,83)(H,74,88)/t30-,31-,32-,35+,39+,40?,41-,42-,43-,44?,50?,51-,52-/m0/s1
• InChIKey: OICISOOVZWYZCD-QNZJPMCWSA-N
• XLogP: -3.35
• TPSA: 454.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.57
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The IUPAC name of N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (CID 167216124) is N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

What is the SMILES notation for N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The canonical SMILES for N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)NC(CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCN3C(=O)CC(SC)C3=O)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 N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The InChIKey is OICISOOVZWYZCD-QNZJPMCWSA-N. The full InChI is InChI=1S/C62H84N14O17S2/c1-8-30(4)51-57(89)65-24-47(82)68-41-28-95-60-37(36-11-9-10-12-38(36)71-60)20-39(54(86)64-25-48(83)73-51)69-59(91)52(31(5)43(79)27-77)74-56(88)42-19-35(78)26-76(42)61(92)40(70-55(41)87)21-46(81)63-23-33-13-15-34(16-14-33)67-53(85)32(6)66-58(90)50(29(2)3)72-45(80)17-18-75-49(84)22-44(94-7)62(75)93/h9-16,29-32,35,39-44,50-52,71,77-79H,8,17-28H2,1-7H3,(H,63,81)(H,64,86)(H,65,89)(H,66,90)(H,67,85)(H,68,82)(H,69,91)(H,70,87)(H,72,80)(H,73,83)(H,74,88)/t30-,31-,32-,35+,39+,40?,41-,42-,43-,44?,50?,51-,52-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide has a molecular weight of 1361.57 g/mol, XLogP of -3.35, 19 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is sourced from PubChem (CID 167216124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).