(2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate

C51H78N6O11 — CID 149123912

About (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate (PubChem CID 149123912) has the molecular formula C51H78N6O11 and a molecular weight of 951.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate
• PubChem CID: 149123912
• Molecular Formula: C51H78N6O11
• Molecular Weight: 951.22 g/mol
• Exact Mass: 950.57
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C51H78N6O11/c1-12-32(6)48(55(9)51(65)37(30(2)3)27-41(59)47(31(4)5)54(8)23-16-20-46(63)68-57-43(60)21-22-44(57)61)42(66-10)28-45(62)56-24-15-19-39(56)49(67-11)33(7)40(58)26-34(50(52)64)25-35-29-53-38-18-14-13-17-36(35)38/h13-14,17-18,29-34,37,39,42,47-49,53H,12,15-16,19-28H2,1-11H3,(H2,52,64)/t32-,33-,34+,37-,39-,42+,47-,48-,49+/m0/s1
• InChIKey: RAMYYONVGRHWDY-ANUCIYDCSA-N
• XLogP: 5.27
• TPSA: 219.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.22
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate (CID 149123912) is (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

The InChIKey is RAMYYONVGRHWDY-ANUCIYDCSA-N. The full InChI is InChI=1S/C51H78N6O11/c1-12-32(6)48(55(9)51(65)37(30(2)3)27-41(59)47(31(4)5)54(8)23-16-20-46(63)68-57-43(60)21-22-44(57)61)42(66-10)28-45(62)56-24-15-19-39(56)49(67-11)33(7)40(58)26-34(50(52)64)25-35-29-53-38-18-14-13-17-36(35)38/h13-14,17-18,29-34,37,39,42,47-49,53H,12,15-16,19-28H2,1-11H3,(H2,52,64)/t32-,33-,34+,37-,39-,42+,47-,48-,49+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate has a molecular weight of 951.22 g/mol, XLogP of 5.27, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate is sourced from PubChem (CID 149123912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).