(2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide

C36H38N12O7S — CID 167208683

IUPAC(2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide
SMILES[N-]=[N+]=NC1C[C@@H](C(=O)NCCOCCNc2ncc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)cn2)N(C(=O)c2ccc3c(=O)oc(=O)[nH]c3c2)C1
InChIInChI=1S/C36H38N12O7S/c37-46-45-24-14-28(48(20-24)33(51)22-5-6-25-26(13-22)43-36(53)55-34(25)52)32(50)38-7-10-54-11-8-39-35-40-16-21(17-41-35)18-47-9-1-3-23(19-47)31-42-27(15-30(49)44-31)29-4-2-12-56-29/h2,4-6,12-13,15-17,23-24,28H,1,3,7-11,14,18-20H2,(H,38,50)(H,43,53)(H,39,40,41)(H,42,44,49)/t23?,24?,28-/m0/s1
InChIKeyUYDUMBUERBHLAL-ZWGPAORLSA-N
MW782.84 g/mol
LogP2.60
Rot. Bonds14

About (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide

(2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167208683) has the molecular formula C36H38N12O7S and a molecular weight of 782.84 g/mol. Its IUPAC name is (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide
PubChem CID167208683
Molecular FormulaC36H38N12O7S
Molecular Weight782.84 g/mol
Exact Mass782.27
IUPAC Name(2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide
SMILES[N-]=[N+]=NC1C[C@@H](C(=O)NCCOCCNc2ncc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)cn2)N(C(=O)c2ccc3c(=O)oc(=O)[nH]c3c2)C1
InChIInChI=1S/C36H38N12O7S/c37-46-45-24-14-28(48(20-24)33(51)22-5-6-25-26(13-22)43-36(53)55-34(25)52)32(50)38-7-10-54-11-8-39-35-40-16-21(17-41-35)18-47-9-1-3-23(19-47)31-42-27(15-30(49)44-31)29-4-2-12-56-29/h2,4-6,12-13,15-17,23-24,28H,1,3,7-11,14,18-20H2,(H,38,50)(H,43,53)(H,39,40,41)(H,42,44,49)/t23?,24?,28-/m0/s1
InChIKeyUYDUMBUERBHLAL-ZWGPAORLSA-N
XLogP2.60
TPSA257.27 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 52.60
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide (CID 167208683) is (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide is [N-]=[N+]=NC1C[C@@H](C(=O)NCCOCCNc2ncc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)cn2)N(C(=O)c2ccc3c(=O)oc(=O)[nH]c3c2)C1.
What is the InChIKey of (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UYDUMBUERBHLAL-ZWGPAORLSA-N. The full InChI is InChI=1S/C36H38N12O7S/c37-46-45-24-14-28(48(20-24)33(51)22-5-6-25-26(13-22)43-36(53)55-34(25)52)32(50)38-7-10-54-11-8-39-35-40-16-21(17-41-35)18-47-9-1-3-23(19-47)31-42-27(15-30(49)44-31)29-4-2-12-56-29/h2,4-6,12-13,15-17,23-24,28H,1,3,7-11,14,18-20H2,(H,38,50)(H,43,53)(H,39,40,41)(H,42,44,49)/t23?,24?,28-/m0/s1.
What are the key properties of (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?
(2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 782.84 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-azido-1-(2,4-dioxo-1H-3,1-benzoxazine-7-carbonyl)-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167208683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).