N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide

C61H80N14O17S — CID 130459706

About N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide

N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide (PubChem CID 130459706) has the molecular formula C61H80N14O17S and a molecular weight of 1313.46 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
• PubChem CID: 130459706
• Molecular Formula: C61H80N14O17S
• Molecular Weight: 1313.46 g/mol
• Exact Mass: 1312.55
• IUPAC Name: N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
• InChI: InChI=1S/C61H80N14O17S/c1-7-30(4)51-57(89)64-24-46(81)67-41-28-93-60-37(36-10-8-9-11-38(36)70-60)21-39(54(86)63-25-47(82)72-51)68-59(91)52(31(5)43(78)27-76)73-56(88)42-20-35(77)26-75(42)61(92)40(69-55(41)87)22-45(80)62-23-33-12-14-34(15-13-33)66-53(85)32(6)65-58(90)50(29(2)3)71-44(79)18-19-74-48(83)16-17-49(74)84/h8-17,29-32,35,39-43,50-52,70,76-78H,7,18-28H2,1-6H3,(H,62,80)(H,63,86)(H,64,89)(H,65,90)(H,66,85)(H,67,81)(H,68,91)(H,69,87)(H,71,79)(H,72,82)(H,73,88)/t30-,31-,32-,35?,39?,40-,41?,42-,43-,50?,51-,52-/m0/s1
• InChIKey: GQOVXRVNVAIIEI-KRIHGCFRSA-N
• XLogP: -3.91
• TPSA: 454.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.46
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

The IUPAC name of N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide (CID 130459706) is N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide.

What is the SMILES notation for N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

The canonical SMILES for N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)C(=O)N1CC(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-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

The InChIKey is GQOVXRVNVAIIEI-KRIHGCFRSA-N. The full InChI is InChI=1S/C61H80N14O17S/c1-7-30(4)51-57(89)64-24-46(81)67-41-28-93-60-37(36-10-8-9-11-38(36)70-60)21-39(54(86)63-25-47(82)72-51)68-59(91)52(31(5)43(78)27-76)73-56(88)42-20-35(77)26-75(42)61(92)40(69-55(41)87)22-45(80)62-23-33-12-14-34(15-13-33)66-53(85)32(6)65-58(90)50(29(2)3)71-44(79)18-19-74-48(83)16-17-49(74)84/h8-17,29-32,35,39-43,50-52,70,76-78H,7,18-28H2,1-6H3,(H,62,80)(H,63,86)(H,64,89)(H,65,90)(H,66,85)(H,67,81)(H,68,91)(H,69,87)(H,71,79)(H,72,82)(H,73,88)/t30-,31-,32-,35?,39?,40-,41?,42-,43-,50?,51-,52-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 1313.46 g/mol, XLogP of -3.91, 18 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[[[2-[(4S,10S,13S,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]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 130459706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).