(2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate

C52H72N12O19S2 — CID 163834070

About (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate (PubChem CID 163834070) has the molecular formula C52H72N12O19S2 and a molecular weight of 1233.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate
• PubChem CID: 163834070
• Molecular Formula: C52H72N12O19S2
• Molecular Weight: 1233.35 g/mol
• Exact Mass: 1232.45
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4c(CSCCNC(=O)CCCC(=O)ON5C(=O)CCC5=O)c(OC)ccc34)S(=O)C[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/C52H72N12O19S2/c1-5-24(2)43-49(78)56-18-38(70)57-32-23-85(81)51-28(27-9-10-35(82-4)29(45(27)62-51)22-84-14-13-54-37(69)7-6-8-42(74)83-64-40(72)11-12-41(64)73)16-30(46(75)55-19-39(71)60-43)58-50(79)44(25(3)34(67)21-65)61-48(77)33-15-26(66)20-63(33)52(80)31(17-36(53)68)59-47(32)76/h9-10,24-26,30-34,43-44,62,65-67H,5-8,11-23H2,1-4H3,(H2,53,68)(H,54,69)(H,55,75)(H,56,78)(H,57,70)(H,58,79)(H,59,76)(H,60,71)(H,61,77)/t24-,25-,26+,30-,31-,32-,33-,34-,43-,44-,85?/m0/s1
• InChIKey: OGEIECHNIOFUDO-UIGYEZPVSA-N
• XLogP: -5.49
• TPSA: 462.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.35
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate (CID 163834070) is (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4c(CSCCNC(=O)CCCC(=O)ON5C(=O)CCC5=O)c(OC)ccc34)S(=O)C[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 (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate?

The InChIKey is OGEIECHNIOFUDO-UIGYEZPVSA-N. The full InChI is InChI=1S/C52H72N12O19S2/c1-5-24(2)43-49(78)56-18-38(70)57-32-23-85(81)51-28(27-9-10-35(82-4)29(45(27)62-51)22-84-14-13-54-37(69)7-6-8-42(74)83-64-40(72)11-12-41(64)73)16-30(46(75)55-19-39(71)60-43)58-50(79)44(25(3)34(67)21-65)61-48(77)33-15-26(66)20-63(33)52(80)31(17-36(53)68)59-47(32)76/h9-10,24-26,30-34,43-44,62,65-67H,5-8,11-23H2,1-4H3,(H2,53,68)(H,54,69)(H,55,75)(H,56,78)(H,57,70)(H,58,79)(H,59,76)(H,60,71)(H,61,77)/t24-,25-,26+,30-,31-,32-,33-,34-,43-,44-,85?/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate has a molecular weight of 1233.35 g/mol, XLogP of -5.49, 18 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-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-23-yl]methylsulfanyl]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 163834070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).