(2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide

C29H35N11O9 — CID 167208574

IUPAC(2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(=O)oc(=O)c2ccc(OCC(=O)N3CC(N=[N+]=[N-])C[C@H]3C(=O)NCCOCCOCCNCc3c[nH]c4nc(N)[nH]c(=O)c34)cc21
InChIInChI=1S/C29H35N11O9/c1-39-20-11-18(2-3-19(20)27(44)49-29(39)45)48-15-22(41)40-14-17(37-38-31)10-21(40)25(42)33-5-7-47-9-8-46-6-4-32-12-16-13-34-24-23(16)26(43)36-28(30)35-24/h2-3,11,13,17,21,32H,4-10,12,14-15H2,1H3,(H,33,42)(H4,30,34,35,36,43)/t17?,21-/m0/s1
InChIKeyABPAPNFPIGPHSV-LFABVHOISA-N
MW681.67 g/mol
LogP-0.76
Rot. Bonds16

About (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide (PubChem CID 167208574) has the molecular formula C29H35N11O9 and a molecular weight of 681.67 g/mol. Its IUPAC name is (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide
PubChem CID167208574
Molecular FormulaC29H35N11O9
Molecular Weight681.67 g/mol
Exact Mass681.26
IUPAC Name(2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(=O)oc(=O)c2ccc(OCC(=O)N3CC(N=[N+]=[N-])C[C@H]3C(=O)NCCOCCOCCNCc3c[nH]c4nc(N)[nH]c(=O)c34)cc21
InChIInChI=1S/C29H35N11O9/c1-39-20-11-18(2-3-19(20)27(44)49-29(39)45)48-15-22(41)40-14-17(37-38-31)10-21(40)25(42)33-5-7-47-9-8-46-6-4-32-12-16-13-34-24-23(16)26(43)36-28(30)35-24/h2-3,11,13,17,21,32H,4-10,12,14-15H2,1H3,(H,33,42)(H4,30,34,35,36,43)/t17?,21-/m0/s1
InChIKeyABPAPNFPIGPHSV-LFABVHOISA-N
XLogP-0.76
TPSA277.66 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide (CID 167208574) is (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide is Cn1c(=O)oc(=O)c2ccc(OCC(=O)N3CC(N=[N+]=[N-])C[C@H]3C(=O)NCCOCCOCCNCc3c[nH]c4nc(N)[nH]c(=O)c34)cc21.
What is the InChIKey of (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ABPAPNFPIGPHSV-LFABVHOISA-N. The full InChI is InChI=1S/C29H35N11O9/c1-39-20-11-18(2-3-19(20)27(44)49-29(39)45)48-15-22(41)40-14-17(37-38-31)10-21(40)25(42)33-5-7-47-9-8-46-6-4-32-12-16-13-34-24-23(16)26(43)36-28(30)35-24/h2-3,11,13,17,21,32H,4-10,12,14-15H2,1H3,(H,33,42)(H4,30,34,35,36,43)/t17?,21-/m0/s1.
What are the key properties of (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 681.67 g/mol, XLogP of -0.76, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-[2-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]ethoxy]ethoxy]ethyl]-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167208574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).