(2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

C62H84N14O18S — CID 174148796

About (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

(2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (PubChem CID 174148796) has the molecular formula C62H84N14O18S and a molecular weight of 1345.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
• PubChem CID: 174148796
• Molecular Formula: C62H84N14O18S
• Molecular Weight: 1345.50 g/mol
• Exact Mass: 1344.58
• IUPAC Name: (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(OCc5ccc(NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CCN6C(=O)CC(C)C6=O)C(C)C)cc5)ccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@H](CC(N)=O)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/C62H84N14O18S/c1-8-29(4)51-57(89)65-22-47(82)68-42-27-95-60-38(20-40(54(86)64-23-48(83)73-51)69-59(91)52(31(6)44(79)25-77)74-56(88)43-18-35(78)24-76(43)62(93)41(21-45(63)80)70-55(42)87)37-14-13-36(19-39(37)71-60)94-26-33-9-11-34(12-10-33)67-53(85)32(7)66-58(90)50(28(2)3)72-46(81)15-16-75-49(84)17-30(5)61(75)92/h9-14,19,28-32,35,40-44,50-52,71,77-79H,8,15-18,20-27H2,1-7H3,(H2,63,80)(H,64,86)(H,65,89)(H,66,90)(H,67,85)(H,68,82)(H,69,91)(H,70,87)(H,72,81)(H,73,83)(H,74,88)/t29-,30?,31-,32+,35+,40+,41+,42-,43-,44-,50-,51-,52-/m0/s1
• InChIKey: OPVDSUWSVRQTOC-HRMWBODSSA-N
• XLogP: -3.69
• TPSA: 477.49 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	1345.50
LogP ≤ 5	-3.69
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 (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The IUPAC name of (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (CID 174148796) is (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(OCc5ccc(NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CCN6C(=O)CC(C)C6=O)C(C)C)cc5)ccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@H](CC(N)=O)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-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The InChIKey is OPVDSUWSVRQTOC-HRMWBODSSA-N. The full InChI is InChI=1S/C62H84N14O18S/c1-8-29(4)51-57(89)65-22-47(82)68-42-27-95-60-38(20-40(54(86)64-23-48(83)73-51)69-59(91)52(31(6)44(79)25-77)74-56(88)43-18-35(78)24-76(43)62(93)41(21-45(63)80)70-55(42)87)37-14-13-36(19-39(37)71-60)94-26-33-9-11-34(12-10-33)67-53(85)32(7)66-58(90)50(28(2)3)72-46(81)15-16-75-49(84)17-30(5)61(75)92/h9-14,19,28-32,35,40-44,50-52,71,77-79H,8,15-18,20-27H2,1-7H3,(H2,63,80)(H,64,86)(H,65,89)(H,66,90)(H,67,85)(H,68,82)(H,69,91)(H,70,87)(H,72,81)(H,73,83)(H,74,88)/t29-,30?,31-,32+,35+,40+,41+,42-,43-,44-,50-,51-,52-/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

(2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide has a molecular weight of 1345.50 g/mol, XLogP of -3.69, 19 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-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(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is sourced from PubChem (CID 174148796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).