(2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate

C54H76N12O19S2 — CID 121327597

About (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate (PubChem CID 121327597) has the molecular formula C54H76N12O19S2 and a molecular weight of 1261.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate
• PubChem CID: 121327597
• Molecular Formula: C54H76N12O19S2
• Molecular Weight: 1261.40 g/mol
• Exact Mass: 1260.48
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4c(CSCCCCNC(=O)CCCC(=O)ON5C(=O)CCC5=O)c(OC)ccc34)S(=O)CC(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/C54H76N12O19S2/c1-5-26(2)45-51(80)58-20-40(72)59-34-25-87(83)53-30(29-11-12-37(84-4)31(47(29)64-53)24-86-16-7-6-15-56-39(71)9-8-10-44(76)85-66-42(74)13-14-43(66)75)18-32(48(77)57-21-41(73)62-45)60-52(81)46(27(3)36(69)23-67)63-50(79)35-17-28(68)22-65(35)54(82)33(19-38(55)70)61-49(34)78/h11-12,26-28,32-36,45-46,64,67-69H,5-10,13-25H2,1-4H3,(H2,55,70)(H,56,71)(H,57,77)(H,58,80)(H,59,72)(H,60,81)(H,61,78)(H,62,73)(H,63,79)/t26-,27-,28+,32-,33-,34?,35-,36-,45-,46-,87?/m0/s1
• InChIKey: NLQVQXRDQOHGOH-PWQYSDRUSA-N
• XLogP: -4.71
• TPSA: 462.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.40
LogP ≤ 5	-4.71
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-[4-[[(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]butylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate (CID 121327597) is (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4c(CSCCCCNC(=O)CCCC(=O)ON5C(=O)CCC5=O)c(OC)ccc34)S(=O)CC(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-[4-[[(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]butylamino]-5-oxopentanoate?

The InChIKey is NLQVQXRDQOHGOH-PWQYSDRUSA-N. The full InChI is InChI=1S/C54H76N12O19S2/c1-5-26(2)45-51(80)58-20-40(72)59-34-25-87(83)53-30(29-11-12-37(84-4)31(47(29)64-53)24-86-16-7-6-15-56-39(71)9-8-10-44(76)85-66-42(74)13-14-43(66)75)18-32(48(77)57-21-41(73)62-45)60-52(81)46(27(3)36(69)23-67)63-50(79)35-17-28(68)22-65(35)54(82)33(19-38(55)70)61-49(34)78/h11-12,26-28,32-36,45-46,64,67-69H,5-10,13-25H2,1-4H3,(H2,55,70)(H,56,71)(H,57,77)(H,58,80)(H,59,72)(H,60,81)(H,61,78)(H,62,73)(H,63,79)/t26-,27-,28+,32-,33-,34?,35-,36-,45-,46-,87?/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[4-[[(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]butylamino]-5-oxopentanoate has a molecular weight of 1261.40 g/mol, XLogP of -4.71, 20 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-[4-[[(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]butylamino]-5-oxopentanoate is sourced from PubChem (CID 121327597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).