[4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate

C50H68N10O10 — CID 129092756

IUPAC[4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(C(NC(=O)C(C)CNC(=O)CCN6C(=O)CC(C)C6=O)C6OC[C@@H](O)[C@@H](O)[C@H]6O)cc5)CC4)cc3C)c12
InChIInChI=1S/C50H68N10O10/c1-5-6-7-16-52-46-42-37(54-49(51)56-46)14-17-59(42)27-36-13-10-34(23-30(36)2)26-57-19-21-58(22-20-57)50(68)70-28-33-8-11-35(12-9-33)41(45-44(65)43(64)38(61)29-69-45)55-47(66)32(4)25-53-39(62)15-18-60-40(63)24-31(3)48(60)67/h8-14,17,23,31-32,38,41,43-45,61,64-65H,5-7,15-16,18-22,24-29H2,1-4H3,(H,53,62)(H,55,66)(H3,51,52,54,56)/t31?,32?,38-,41?,43-,44-,45?/m1/s1
InChIKeyGJBQLAAAMOPKEZ-DKWHVYTPSA-N
MW969.15 g/mol
LogP2.60
Rot. Bonds20

About [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate

[4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 129092756) has the molecular formula C50H68N10O10 and a molecular weight of 969.15 g/mol. Its IUPAC name is [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID129092756
Molecular FormulaC50H68N10O10
Molecular Weight969.15 g/mol
Exact Mass968.51
IUPAC Name[4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(C(NC(=O)C(C)CNC(=O)CCN6C(=O)CC(C)C6=O)C6OC[C@@H](O)[C@@H](O)[C@H]6O)cc5)CC4)cc3C)c12
InChIInChI=1S/C50H68N10O10/c1-5-6-7-16-52-46-42-37(54-49(51)56-46)14-17-59(42)27-36-13-10-34(23-30(36)2)26-57-19-21-58(22-20-57)50(68)70-28-33-8-11-35(12-9-33)41(45-44(65)43(64)38(61)29-69-45)55-47(66)32(4)25-53-39(62)15-18-60-40(63)24-31(3)48(60)67/h8-14,17,23,31-32,38,41,43-45,61,64-65H,5-7,15-16,18-22,24-29H2,1-4H3,(H,53,62)(H,55,66)(H3,51,52,54,56)/t31?,32?,38-,41?,43-,44-,45?/m1/s1
InChIKeyGJBQLAAAMOPKEZ-DKWHVYTPSA-N
XLogP2.60
TPSA267.04 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.15
LogP ≤ 52.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate (CID 129092756) is [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(C(NC(=O)C(C)CNC(=O)CCN6C(=O)CC(C)C6=O)C6OC[C@@H](O)[C@@H](O)[C@H]6O)cc5)CC4)cc3C)c12.
What is the InChIKey of [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GJBQLAAAMOPKEZ-DKWHVYTPSA-N. The full InChI is InChI=1S/C50H68N10O10/c1-5-6-7-16-52-46-42-37(54-49(51)56-46)14-17-59(42)27-36-13-10-34(23-30(36)2)26-57-19-21-58(22-20-57)50(68)70-28-33-8-11-35(12-9-33)41(45-44(65)43(64)38(61)29-69-45)55-47(66)32(4)25-53-39(62)15-18-60-40(63)24-31(3)48(60)67/h8-14,17,23,31-32,38,41,43-45,61,64-65H,5-7,15-16,18-22,24-29H2,1-4H3,(H,53,62)(H,55,66)(H3,51,52,54,56)/t31?,32?,38-,41?,43-,44-,45?/m1/s1.
What are the key properties of [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
[4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 969.15 g/mol, XLogP of 2.60, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-methyl-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129092756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).